Hydrothermal Atomic Force Microscopy Investigation of Barite Growth: Role of Spectator Ions in Elementary Step Edge Growth Kinetics and Hillock Morphology [Supporting Information Only

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jindra, Sarah A.; Bertagni, Angela L.; Bracco, Jacquelyn N.

Here, to better understand the role of spectator ions in barite growth, the kinetics of step edge growth on barite (001) surfaces were studied under various salt solutions. Hydrothermal atomic force microscopy (HAFM) was used to investigate the effect of background electrolytes (NaCl, NaBr, and NaNO 3) as a function of saturation index and ionic strength ( I) on barite growth sourced at dislocations at 108 °C. Results demonstrate that hillock morphology is affected by I, as well as type of anion, where the prevalence of steps aligned on the [010] direction is highest under Cl –. There is amore » modest increase in kinetic coefficient of 55–130% with a 10-fold increase in I for each salt. In comparing the kinetic coefficients of the salts at low ionic strength (0.01 M), there is a moderate difference, suggesting that the anion may play a role in barium attachment.« less

Preferential incorporation of substitutional nitrogen near the atomic step edges in diluted nitride alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cornet, C.; Nguyen Thanh, T.; Almosni, S.

We have investigated the influence of the surface roughness on nitrogen incorporation during the molecular beam epitaxy of diluted nitrides, independently of the other growth parameters. GaPN/GaP layers grown simultaneously on surfaces displaying different roughnesses reveal a large difference in nitrogen incorporation despite the same growth temperature and growth rate. The same difference is found on quasi-lattice-matched GaAsPN demonstrating that the phenomenon is not related to any strain-induced mechanisms. The tendency is clearly confirmed when varying the growth conditions. As a direct consequence, the incorporation of substitutional nitrogen near the atomic step edges is found to be 6.7 times moremore » probable than the in-plane nitrogen incorporation. The formation of N-N{sub i} clusters and their stability on the surface is discussed.« less

Atomic force microscopy study on crystal growth of Cu 2+-doped L-arginine phosphate monohydrate crystals

NASA Astrophysics Data System (ADS)

Geng, Y. L.; Xu, D.; Wang, Y. L.; Du, W.; Liu, H. Y.; Zhang, G. H.; Wang, X. Q.; Sun, D. L.

2005-01-01

Sub-steps and defects of the {1 0 0} planes of Cu 2+-doped L-arginine phosphate monohydrate (LAP) crystals are observed by atomic force microscopy. Formation of sub-steps is not due to the stacking faults but a result of single LAP: Cu 2+ molecule acting as growth unit. Two-dimensional (2D) nuclei with the same height as sub-steps occur on the step-edges. Impurities of Cu 2+ ions cause steps bunch and macrosteps formation. Liquid inclusions in the form of long channels form when the macrosteps lose their stability. Numerous small 3D growth hillocks are found in the channels. The extra stress induced by the 3D islands can result in dislocations and steps mismatches.

A New-Type of Long-Range Restructuring of Ordered Metal Surfaces Induced by Lateral Adsorbate Interactions: Iodide on AU(110) Electrodes

DTIC Science & Technology

1994-02-01

separated by monoatomic steps. The direction of the (110) gold rows is evident in the atomic- resolution image of a uniform terrace, shown in Fig. 2A...distinguish between the average surface energy of a gold atom within a (110) terrace and at a monoatomic step (edge) site. The difference between these...having (3 x 2) symmetry (coverage - 0.67), is imaged instead of the substrate, with the iodide arranged in parallel close-packed rows in between the gold

An atomistic mechanism study of GaN step-flow growth in vicinal m-plane orientations

DOE PAGES

Liu, Zhun; Wang, Ru-Zhi; Zapol, Peter

2016-10-12

We present elucidation of homoepitaxial growth mechanisms on vicinal non-polar surfaces of GaN that is highly important for gaining an understanding of and control thin film surface morphology and properties. Using first-principles calculations, we study the step-flow growth in m-plane GaN based on atomic row nucleation and kink propagation kinetics. Ga–N dimer adsorption onto the m-plane is energetically more favorable than that of Ga and N isolated adatoms. Therefore, we have treated the dimers as the dominant growth species attached to the step edges. By calculating the free energies of sequentially attached Ga–N dimers, we have elucidated that the a-stepmore » edge kink growth proceeds by parallel attachment rather than by across the step edge approach. We found a series of favorable configurations of kink propagation and calculated the free energy and nucleation barriers for kink evolution on five types of step edges (a, +c, -c, +a + c, and -a - c). By changing the chemical potential μGa and the excess chemical potential Δμ, the growth velocities at the five types of edges are controlled by the corresponding kink pair nucleation barrier E* in their free energy profiles. To explore the kink-flow growth instability observed at different Ga/N flux ratios, calculations of kink pairs on the incompact -c and +c-step edges are further performed to study their formation energies. Variations of these step edge morphologies with a tuned chemical environment are consistent with previous experimental observations, including stable diagonal ±a ± c-direction steps. In conclusion, our work provides a first-principles approach to explore step growth and surface morphology of the vicinal m-plane GaN, which is applicable to analyze and control the step-flow growth of other binary thin films.« less

Study of p-diaminobenzene Adsorption on Au(111) by Scanning Tunneling Microscopy

NASA Astrophysics Data System (ADS)

Zhou, Hui; Hu, Zonghai; Eom, Daejin; Rim, Kwang; Liu, Li; Flynn, George; Venkataraman, Latha; Morgante, Alberto; Heinz, Tony

2008-03-01

From the well-defined conductivity obtained for various individual diamino-substituted molecules spanning two gold contacts, as well as from theoretical analysis [1], researchers have suggested that amines adsorb preferentially to coordinatively unsaturated surface Au atoms through the N lone pair. To understand the nature of the amine binding, we have applied ultrahigh vacuum scanning tunneling microscope (STM) to investigate the adsorption of p-diaminobenzene molecules on the reconstructed Au(111) surface. The STM topography images (taken at 4 K) show that the molecules adsorb preferentially to step edges, corresponding to sites of reduced Au atom coordination. The adsorbed molecules are found to display a distinctive orientation along the step edges. The two-lobe topographic structure of each molecule seen by STM is compatible with the previously calculated charge density of the HOMO level. [1] L. Venkataraman at el., Nano Lett. 7, 502 (2007).

Uncovering the Atomistic Mechanism for Calcite Step Growth

DOE PAGES

De La Pierre, Marco; Raiteri, Paolo; Stack, Andrew G.; ...

2017-04-13

Determining a complete atomic-level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many reactions. For the case of calcite (CaCO 3) in water, computer simulations have been used in this paper to map the complex thermodynamic landscape leading to growth of the two distinct steps, acute and obtuse, on the basal surface. The carbonate ion is found to preferentially adsorb at the upper edge of acute steps while Ca 2+ only adsorbs after CO 3 2-. In contrast to the conventional picture, ion pairs prefer to bind at themore » upper edge of the step with only one ion, at most, coordinated to the step and lower terrace. Finally, migration of the first carbonate ion to a growth site is found to be rate-limiting for kink nucleation, with this process having a lower activation energy on the obtuse step.« less

Viral capsomere structure, surface processes and growth kinetics in the crystallization of macromolecular crystals visualized by in situ atomic force microscopy

NASA Astrophysics Data System (ADS)

Malkin, A. J.; Kuznetsov, Yu. G.; McPherson, A.

2001-11-01

In situ atomic force microscopy (AFM) was used to investigate surface evolution during the growth of single crystals of turnip yellow mosaic virus (TYMV), cucumber mosaic virus (CMV) and glucose isomerase. Growth of these crystals proceeded by two-dimensional (2D) nucleation. For glucose isomerase, from supersaturation dependencies of tangential step rates and critical step length, the kinetic coefficients of the steps and the surface free energy of the step edge were calculated for different crystallographic directions. The molecular structure of the step edges, the adsorption of individual virus particles and their aggregates, and the initial stages of formation of 2D nuclei on the surfaces of TYMV and CMV crystals were recorded. The surfaces of individual TYMV virions within crystals were visualized, and hexameric and pentameric capsomers of the T=3 capsids were clearly resolved. This, so far as we are aware, is the first direct visualization of the capsomere structure of a virus by AFM. In the course of recording the in situ development of the TYMV crystals, a profound restructuring of the surface arrangement was observed. This transformation was highly cooperative in nature, but the transitions were unambiguous and readily explicable in terms of an organized loss of classes of virus particles from specific lattice positions.

Temperature dependence of the crystalline quality of AlN layer grown on sapphire substrates by metalorganic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Li, Xiao-Hang; Wei, Yong O.; Wang, Shuo; Xie, Hongen; Kao, Tsung-Ting; Satter, Md. Mahbub; Shen, Shyh-Chiang; Douglas Yoder, P.; Detchprohm, Theeradetch; Dupuis, Russell D.; Fischer, Alec M.; Ponce, Fernando A.

2015-03-01

We studied temperature dependence of crystalline quality of AlN layers at 1050-1250 °C with a fine increment step of around 18 °C. The AlN layers were grown on c-plane sapphire substrates by metalorganic chemical vapor deposition (MOCVD) and characterized by X-ray diffraction (XRD) ω-scans and atomic force microscopy (AFM). At 1050-1068 °C, the templates exhibited poor quality with surface pits and higher XRD (002) and (102) full-width at half-maximum (FWHM) because of insufficient Al atom mobility. At 1086 °C, the surface became smooth suggesting sufficient Al atom mobility. Above 1086 °C, the (102) FWHM and thus edge dislocation density increased with temperatures which may be attributed to the shorter growth mode transition from three-dimension (3D) to two-dimension (2D). Above 1212 °C, surface macro-steps were formed due to the longer diffusion length of Al atoms than the expected step terrace width. The edge dislocation density increased rapidly above 1212 °C, indicating this temperature may be a threshold above which the impact of the transition from 3D to 2D is more significant. The (002) FWHM and thus screw dislocation density were insensitive to the temperature change. This study suggests that high-quality AlN/sapphire templates may be potentially achieved at temperatures as low as 1086 °C which is accessible by most of the III-nitride MOCVD systems.

Visualizing Electric Fields at Au(111) Step Edges via Tip-Enhanced Raman Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

Tip-enhanced Raman scattering (TERS) can be used to image plasmon-enhanced local electric fields on the nanoscale. This is illustrated through ambient TERS measurements recorded using silver atomic force microscope tips coated with 4-mercaptobenzonitrile molecules and used to image step edges on an Au(111) surface. The observed 2D TERS images uniquely map electric fields localized at Au(111) step edges following 671-nm excitation. We establish that our measurements are not only sensitive to spatial variations in the enhanced electric fields but also to their vector components. We also experimentally demonstrate that (i) few nanometer precision is attainable in TERS nanoscopy using corrugatedmore » tips with nominally radii on the order of 100-200 nm, and (ii) TERS signals do not necessarily exhibit the expected E4 dependence. Overall, we illustrate the concept of electric field imaging via TERS and establish the connections between our observations and conventional TERS chemical imaging measurements.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hasegawa, Tomo; Shahed, Syed Mohammad Fakruddin; Sainoo, Yasuyuki

We formed an epitaxial film of CeO{sub 2}(111) by sublimating Ce atoms on Ru(0001) surface kept at elevated temperature in an oxygen ambient. X-ray photoemission spectroscopy measurement revealed a decrease of Ce{sup 4+}/Ce{sup 3+} ratio in a small temperature window of the growth temperature between 1070 and 1096 K, which corresponds to the reduction of the CeO{sub 2}(111). Scanning tunneling microscope image showed that a film with a wide terrace and a sharp step edge was obtained when the film was grown at the temperatures close to the reduction temperature, and the terrace width observed on the sample grown atmore » 1060 K was more than twice of that grown at 1040 K. On the surface grown above the reduction temperature, the surface with a wide terrace and a sharp step was confirmed, but small dots were also seen in the terrace part, which are considerably Ce atoms adsorbed at the oxygen vacancies on the reduced surface. This experiment demonstrated that it is required to use the substrate temperature close to the reduction temperature to obtain CeO{sub 2}(111) with wide terrace width and sharp step edges.« less

Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

DOE PAGES

Walen, Holly; Liu, Da-Jiang; Oh, Junepyo; ...

2017-08-22

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walen, Holly; Liu, Da-Jiang; Oh, Junepyo

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Growth of potassium sulfate crystals in the presence of organic dyes: in situ characterization by atomic force microscopy

NASA Astrophysics Data System (ADS)

Mauri, Andrea; Moret, Massimo

2000-01-01

In situ atomic force microscopy (AFM) has been used to observe potassium sulfate crystals growing in the presence of acid fuchsin and pyranine. These polysulfonated dyes are well known for their ability to adsorb onto the {1 1 0} and {0 1 0} (pyranine only) crystal faces. Using AFM, we analyzed the changes in surface micromorphology induced by the additives on advancing steps for the {1 1 0} and {0 1 0} surfaces. In situ AFM showed that layers grow by step flow at pre-existing steps by the addition of growth units at the step edges. It has been found that dye concentrations as low as ˜2×10 -6 M for pyranine and ˜4×10 -4 M for acid fuchsin produce significant changes in the step morphology and growth rates. The additive molecules attach to the terraces and pin the growing front. As a consequence, the edges of the growing steps become jagged as the dye molecules are adsorbed onto the crystal surface. At critical dye concentrations crystal growth is heavily hampered or even stopped along certain crystallographic directions producing, on a macroscopic scale, strong habit modifications. The formation of dye inclusions by means of macrosteps overgrowing the poisoned surface was also imaged. Interestingly, comparison of the in situ AFM experiments with previous habit modification studies showed acid fuchsin is also able to enter the {0 1 0} surfaces, a previously unnoticed phenomenon.

Pb chains on reconstructed Si(335) surface

NASA Astrophysics Data System (ADS)

Krawiec, Mariusz

2009-04-01

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with scanning tunneling microscopy (STM) data and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.

Fabrication of sapphire-based high performance step-edge HTS Josephson junctions and SQUIDs and their application to scanning SQUID microscopy

NASA Astrophysics Data System (ADS)

Ming, Bin

Josephson junctions are at the heart of any superconductor device applications. A SQUID (Superconducting Quantum Interference Device), which consists of two Josephson junctions, is by far the most important example. Unfortunately, in the case of high-Tc superconductors (HTS), the quest for a robust, flexible, and high performance junction technology is yet far from the end. Currently, the only proven method to make HTS junctions is the SrTiO3(STO)-based bicrystal technology. In this thesis we concentrate on the fabrication of YBCO step-edge junctions and SQUIDs on sapphire. The step-edge method provides complete control of device locations and facilitates sophisticated, high-density layout. We select CeO2 as the buffer layer, as the key step to make device quality YBCO thin films on sapphire. With an "overhang" shadow mask produced by a novel photolithography technique, a steep step edge was fabricated on the CeO2 buffer layer by Ar+ ion milling with optimized parameters for minimum ion beam divergence. The step angle was determined to be in excess of 80° by atomic force microscopy (AFM). Josephson junctions patterned from those step edges exhibited resistively shunted junction (RSJ) like current-voltage characteristics. IcR n values in the 200--500 mV range were measured at 77K. Shapiro steps were observed under microwave irradiation, reflecting the true Josephson nature of those junctions. The magnetic field dependence of the junction Ic indicates a uniform current distribution. These results suggest that all fabrication processes are well controlled and the step edge is relatively straight and free of microstructural defects. The SQUIDs made from the same process exhibit large voltage modulation in a varying magnetic field. At 77K, our sapphire-based step-edge SQUID has a low white noise level at 3muphi0/ Hz , as compared to typically >10muphi0/ Hz from the best bicrystal STO SQUIDS. Our effort at device fabrication is chiefly motivated by the scanning SQUID microscopy (SSM) application. A scanning SQUID microscope is a non-contact, non-destructive imaging tool that can resolve weak currents beneath the sample surface by detecting their magnetic fields. Our low-noise sapphire-based step-edge SQUIDs should be particularly suitable for such an application. An earlier effort to make SNS trench junctions using focused ion beam (FIB) is reviewed in a separate chapter. (Abstract shortened by UMI.)

Atomistic insight into the adsorption site selectivity of stepped Au(111) surfaces

NASA Astrophysics Data System (ADS)

Gaspari, Roberto; Pignedoli, Carlo A.; Fasel, Roman; Treier, Matthias; Passerone, Daniele

2010-07-01

Using classical and ab initio simulations, we study the interplay between the Au(111) surface reconstruction and monoatomic steps on a vicinal face. The experimentally observed discommensuration line patterns on a specific vicinal are reproduced and explained, and a complete description of the structure is given. An unusual atomic arrangement is shown to be responsible for the lower reactivity of hcp segments of step edges compared to the one of fcc segments. Our results provide an unprecedented understanding of the electronic and geometric properties of the complex Au(111) surface.

Electrochemical formation and characterization of Au nanostructures on a highly ordered pyrolytic graphite surface

NASA Astrophysics Data System (ADS)

Gómez, José J. Arroyo; Zubieta, Carolina; Ferullo, Ricardo M.; García, Silvana G.

2016-02-01

The electrochemical formation of Au nanoparticles on a highly ordered pyrolytic graphite (HOPG) substrate using conventional electrochemical techniques and ex-situ AFM is reported. From the potentiostatic current transients studies, the Au electrodeposition process on HOPG surfaces was described, within the potential range considered, by a model involving instantaneous nucleation and diffusion controlled 3D growth, which was corroborated by the microscopic analysis. Initially, three-dimensional (3D) hemispherical nanoparticles distributed on surface defects (step edges) of the substrate were observed, with increasing particle size at more negative potentials. The double potential pulse technique allowed the formation of rounded deposits at low deposition potentials, which tend to form lines of nuclei aligned in defined directions leading to 3D ordered structures. By choosing suitable nucleation and growth pulses, one-dimensional (1D) deposits were possible, preferentially located on step edges of the HOPG substrate. Quantum-mechanical calculations confirmed the tendency of Au atoms to join selectively on surface defects, such as the HOPG step edges, at the early stages of Au electrodeposition.

Crystal truncation rods from miscut surfaces

DOE PAGES

Petach, Trevor A.; Mehta, Apurva; Toney, Michael F.; ...

2017-05-08

Crystal truncation rods are used to study surface and interface structure. Since real surfaces are always somewhat miscut from a low index plane, it is important to study the effect of miscuts on crystal truncation rods. We develop a model that describes the truncation rod scattering from miscut surfaces that have steps and terraces. We show that nonuniform terrace widths and jagged step edges are both forms of roughness that decrease the intensity of the rods. Nonuniform terrace widths also result in a broad peak that overlaps the rods. We use our model to characterize the terrace width distribution andmore » step edge jaggedness on three SrTiO 3 (001) samples, showing excellent agreement between the model and the data, confirmed by atomic force micrographs of the surface morphology. As a result, we expect our description of terrace roughness will apply to many surfaces, even those without obvious terracing.« less

Simulation of clustering and anisotropy due to Co step-edge segregation in vapor-deposited CoPt3

NASA Astrophysics Data System (ADS)

Maranville, B. B.; Schuerman, M.; Hellman, F.

2006-03-01

An atomistic mechanism is proposed for the creation of structural anisotropy and consequent large perpendicular magnetic anisotropy in vapor-deposited films of CoPt3 . Energetic considerations of bonding in Co-Pt suggest that Co segregates to step edges due to their low coordination, for all film orientations, while Pt segregates to the two low index surfaces. Coalescence of islands during growth cause these Co-rich step edges to become flat thin Co platelets in a Pt rich matrix, giving rise to the experimentally observed magnetic anisotropy. This proposed model is tested with kinetic Monte Carlo simulation of the vapor deposition growth. A tight-binding, second-moment approximation to the interatomic potential is used to calculate the probability of an atom hopping from one surface site to another, assuming an Arrhenius-like activation model of surface motion. Growth is simulated by allowing many hopping events per adatom. The simulated as-grown films show an asymmetry in Co-Co bonding between the in-plane and out-of-plane directions, in good agreement with experimental data. The growth temperature dependence found in the simulations is strong and similar to that seen in experiments, and an increase in Co edge segregation with increasing temperature is also observed.

Magnetic 4d monoatomic rows on Ag vicinal surfaces

NASA Astrophysics Data System (ADS)

Bellini, V.; Papanikolaou, N.; Zeller, R.; Dederichs, P. H.

2001-09-01

The magnetic properties of 4d monoatomic rows on Ag substrates have been studied by ab initio calculations using the screened Korringa-Kohn-Rostoker (SKKR) Green's function method within density functional theory (DFT) in its local spin density approximation (LSDA). The rows were placed at step-edge (step decoration) and on terrace positions of different vicinal Ag surfaces, i.e., fcc (711), fcc (410), and fcc (221). The results for the magnetic moments are explained in terms of the different coordination numbers of the row atoms and the different hybridization between the rather extended 4d orbitals of the row atoms and the sp-like valence electrons of the Ag substrates. For the fcc (711) vicinal surface, we explore the possibility of antiferromagnetic coupling between the atoms in each row and discuss, by means of total energy calculations, the stability of the antiferromagnetic solutions with respect to the ferromagnetic ones.

Carbon Fibers Conductivity Studies

NASA Technical Reports Server (NTRS)

Yang, C. Y.; Butkus, A. M.

1980-01-01

In an attempt to understand the process of electrical conduction in polyacrylonitrile (PAN)-based carbon fibers, calculations were carried out on cluster models of the fiber consisting of carbon, nitrogen, and hydrogen atoms using the modified intermediate neglect of differential overlap (MINDO) molecular orbital (MO) method. The models were developed based on the assumption that PAN carbon fibers obtained with heat treatment temperatures (HTT) below 1000 C retain nitrogen in a graphite-like lattice. For clusters modeling an edge nitrogen site, analysis of the occupied MO's indicated an electron distribution similar to that of graphite. A similar analysis for the somewhat less stable interior nitrogen site revealed a partially localized II electron distribution around the nitrogen atom. The differences in bonding trends and structural stability between edge and interior nitrogen clusters led to a two-step process proposed for nitrogen evolution with increasing HTT.

Formation, Migration, and Reactivity of Au CO Complexes on Gold Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jun; McEntee, Monica; Tang, Wenjie

2016-01-12

Here, we report experimental as well as theoretical evidence that suggests Au CO complex formation upon the exposure of CO to active sites (step edges and threading dislocations) on a Au(111) surface. Room-temperature scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy, transmission infrared spectroscopy, and density functional theory calculations point to Au CO complex formation and migration. Room-temperature STM of the Au(111) surface at CO pressures in the range from 10^ 8 to 10^ 4 Torr (dosage up to 10^6 langmuir) indicates Au atom extraction from dislocation sites of the herringbone reconstruction, mobile Au CO complex formation and diffusion, and Aumore » adatom cluster formation on both elbows and step edges on the Au surface. The formation and mobility of the Au CO complex result from the reduced Au Au bonding at elbows and step edges leading to stronger Au CO bonding and to the formation of a more positively charged CO (CO +) on Au. These studies indicate that the mobile Au CO complex is involved in the Au nanoparticle formation and reactivity, and that the positive charge on CO increases due to the stronger adsorption of CO at Au sites with lower coordination numbers.« less

Atomic Force Microscope Observation of Growth and Defects on As-Grown (111) 3C-SiC Mesa Surfaces

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Trunek, Andrew J.; Powell, J. Anthony

2004-01-01

This paper presents experimental atomic force microscope (AFM) observations of the surface morphology of as-grown (111) silicon-face 3C-SiC mesa heterofilms. Wide variations in 3C surface step structure are observed as a function of film growth conditions and film defect content. The vast majority of as-grown 3C-SiC surfaces consisted of trains of single bilayer height (0.25 nm) steps. Macrostep formation (i.e., step-bunching) was rarely observed, and then only on mesa heterofilms with extended crystal defects. As supersaturation is lowered by decreasing precursor concentration, terrace nucleation on the top (111) surface becomes suppressed, sometimes enabling the formation of thin 3C-SiC film surfaces completely free of steps. For thicker films, propagation of steps inward from mesa edges is sometimes observed, suggesting that enlarging 3C mesa sidewall facets begin to play an increasingly important role in film growth. The AFM observation of stacking faults (SF's) and 0.25 nm Burgers vector screw component growth spirals on the as-grown surface of defective 3C films is reported.

Self-Assembly of Parallel Atomic Wires and Periodic Clusters of Silicon on a Vicinal Si(111) Surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sekiguchi, Takeharu; Yoshida, Shunji; Itoh, Kohei M.

2005-09-02

Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy. The resulting atomic structures change dramatically from a parallel array of 0.7 nm wide wires to one-dimensionally aligned periodic clusters of diameter {approx}2 nm and periodicity 2.7 nm in the very narrow range of growth temperatures between 400 and 300 deg. C. These nanostructures are expected to play important roles in future developments of silicon quantum computers. Mechanisms leading to such distinct structures are discussed.

Interaction between single gold atom and the graphene edge: A study via aberration-corrected transmission electron microscopy

NASA Astrophysics Data System (ADS)

Wang, Hongtao; Li, Kun; Cheng, Yingchun; Wang, Qingxiao; Yao, Yingbang; Schwingenschlögl, Udo; Zhang, Xixiang; Yang, Wei

2012-04-01

Interaction between single noble metal atoms and graphene edges has been investigated via aberration-corrected and monochromated transmission electron microscopy. A collective motion of the Au atom and the nearby carbon atoms is observed in transition between energy-favorable configurations. Most trapping and detrapping processes are assisted by the dangling carbon atoms, which are more susceptible to knock-on displacements by electron irradiation. Thermal energy is lower than the activation barriers in transition among different energy-favorable configurations, which suggests electron-beam irradiation can be an efficient way of engineering the graphene edge with metal atoms.Interaction between single noble metal atoms and graphene edges has been investigated via aberration-corrected and monochromated transmission electron microscopy. A collective motion of the Au atom and the nearby carbon atoms is observed in transition between energy-favorable configurations. Most trapping and detrapping processes are assisted by the dangling carbon atoms, which are more susceptible to knock-on displacements by electron irradiation. Thermal energy is lower than the activation barriers in transition among different energy-favorable configurations, which suggests electron-beam irradiation can be an efficient way of engineering the graphene edge with metal atoms. Electronic supplementary information (ESI) available: Additional Figures for characterization of mono-layer CVD graphene samples with free edges and Pt atoms decorations and analysis of the effect of electron irradiation; supporting movie on edge evolution. See DOI: 10.1039/c2nr00059h

True Upward Adatom Diffusion and Faceting in fcc metal (110) homoepitaxy

NASA Astrophysics Data System (ADS)

Buatier de Mongeot, Francesco

2004-03-01

Recent studies of Ge heteroepitaxial growth on Si(100) have led to the discovery of an intriguing bimodal growth mode, characterised by the coexistence of smaller hut islands and much larger domes. Efforts aimed to understand the microscopic mechanisms involved have so far been focused predominantly on the role of the thermodynamic driving force associated with stress. Here we report on the observation of bimodal growth in an entirely unexpected system, homoepitaxial growth of Al on Al(110), characterised by the coexistence of smaller mound islands and tenfold taller nanocrystals with well-defined facets (the huts). Whereas the formation of the mounds results from kinetic roughening due to slow downward adatom diffusion at step edges, the formation of the huts demands atom extraction from the mounds and true upward diffusion of such atoms through the (110) terraces onto the facets serving as kinetic traps. A critical role in the faceting instability, is found to be played by the surprisingly low activation barriers for adatom ascent at step edges and island corners(F.Buatier de Mongeot, W.Zhu, A.Molle, R.Buzio, C.Boragno, U. Valbusa, E.G.Wang, Z.Zhang, Physical Review Letters 91, 016102 (2003)),(Physics News Update, AIP, Number 643,2003 Mountain climbing atoms (http://www.aip.org/enews/physnews/2003/split/643-2.html)). Extensions of the results to other related systems will be presented, in particular for the fcc(110) class of substrates Cu, Pb, Ag as well as for heteroepitaxyal systems like Co/Cu(110).

Unified mechanism of alkali and alkaline earth catalyzed gasification reactions of carbon by CO2 and H2O

USGS Publications Warehouse

Chen, S.G.; Yang, R.T.

1997-01-01

From molecular orbital calculations, a unified mechanism is proposed for the gasification reactions of graphite by CO2 and H2O, both uncatalyzed and catalyzed by alkali and alkaline earth catalysts. In this mechanism, there are two types of oxygen intermediates that are bonded to the active edge carbon atoms: an in-plane semiquinone type, Cf(O), and an off-plane oxygen bonded to two saturated carbon atoms that are adjacent to the semiquinone species, C(O)Cf(O). The rate-limiting step is the decomposition of these intermediates by breaking the C-C bonds that are connected to Cf(O). A new rate equation is derived for the uncatalyzed reactions, and that for the catalyzed reactions is readily available from the proposed mechanism. The proposed mechanism can account for several unresolved experimental observations: TPD and TK (transient kinetics) desorption results of the catalyzed systems, the similar activation energies for the uncatalyzed and catalyzed reactions, and the relative activities of the alkali and alkaline earth elements. The net charge of the edge carbon active site is substantially changed by gaining electron density from the alkali or alkaline earth element (by forming C-O-M, where M stands for metal). The relative catalytic activities of these elements can be correlated with their abilities of donating electrons and changing the net charge of the edge carbon atom. As shown previously (Chen, S. G.; Yang, R. T. J. Catal. 1993, 141, 102), only clusters of the alkali compounds are active. This derives from the ability of the clusters to dissociate CO2 and H2O to form O atoms and the mobility of the dissociated O atoms facilitated by the clusters.

Cross-sectional scanning tunneling microscopy of antiphase boundaries in epitaxially grown GaP layers on Si(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prohl, Christopher; Lenz, Andrea, E-mail: alenz@physik.tu-berlin.de; Döscher, Henning

2016-05-15

In a fundamental cross-sectional scanning tunneling microscopy investigation on epitaxially grown GaP layers on a Si(001) substrate, differently oriented antiphase boundaries are studied. They can be identified by a specific contrast and by surface step edges starting/ending at the position of an antiphase boundary. Moreover, a change in the atomic position of P and Ga atoms along the direction of growth is observed in agreement with the structure model of antiphase boundaries in the GaP lattice. This investigation opens the perspective to reveal the orientation and position of the antiphase boundaries at the atomic scale due to the excellent surfacemore » sensitivity of this method.« less

Origins of Moiré Patterns in CVD-grown MoS2 Bilayer Structures at the Atomic Scales.

PubMed

Wang, Jin; Namburu, Raju; Dubey, Madan; Dongare, Avinash M

2018-06-21

The chemical vapor deposition (CVD)-grown two-dimensional molybdenum disulfide (MoS 2 ) structures comprise of flakes of few layers with different dimensions. The top layers are relatively smaller in size than the bottom layers, resulting in the formation of edges/steps across adjacent layers. The strain response of such few-layer terraced structures is therefore likely to be different from exfoliated few-layered structures with similar dimensions without any terraces. In this study, the strain response of CVD-grown few-layered MoS 2 terraced structures is investigated at the atomic scales using classic molecular dynamics (MD) simulations. MD simulations suggest that the strain relaxation of CVD-grown triangular terraced structures is observed in the vertical displacement of the atoms across the layers that results in the formation of Moiré patterns. The Moiré islands are observed to nucleate at the corners or edges of the few-layered structure and propagate inwards under both tensile and compressive strains. The nucleation of these islands is observed to happen at tensile strains of ~ 2% and at compressive strains of ~2.5%. The vertical displacements of the atoms and the dimensions of the Moiré islands predicted using the MD simulation are in excellent agreement with that observed experimentally.

Assembly, growth, and catalytic activity of gold nanoparticles in hollow carbon nanofibers.

PubMed

La Torre, Alessandro; Giménez-López, Maria del Carmen; Fay, Michael W; Rance, Graham A; Solomonsz, William A; Chamberlain, Thomas W; Brown, Paul D; Khlobystov, Andrei N

2012-03-27

Graphitized carbon nanofibers (GNFs) act as efficient templates for the growth of gold nanoparticles (AuNPs) adsorbed on the interior (and exterior) of the tubular nanostructures. Encapsulated AuNPs are stabilized by interactions with the step-edges of the individual graphitic nanocones, of which GNFs are composed, and their size is limited to approximately 6 nm, while AuNPs adsorbed on the atomically flat graphitic surfaces of the GNF exterior continue their growth to 13 nm and beyond under the same heat treatment conditions. The corrugated structure of the GNF interior imposes a significant barrier for the migration of AuNPs, so that their growth mechanism is restricted to Ostwald ripening. Conversely, nanoparticles adsorbed on smooth GNF exterior surfaces are more likely to migrate and coalesce into larger nanoparticles, as revealed by in situ transmission electron microscopy imaging. The presence of alkyl thiol surfactant within the GNF channels changes the dynamics of the AuNP transformations, as surfactant molecules adsorbed on the surface of the AuNPs diminished the stabilization effect of the step-edges, thus allowing nanoparticles to grow until their diameters reach the internal diameter of the host nanofiber. Nanoparticles thermally evolved within the GNF channel exhibit alignment, perpendicular to the GNF axis due to interactions with the step-edges and parallel to the axis because of graphitic facets of the nanocones. Despite their small size, AuNPs in GNF possess high stability and remain unchanged at temperatures up to 300 °C in ambient atmosphere. Nanoparticles immobilized at the step-edges within GNF are shown to act as effective catalysts promoting the transformation of dimethylphenylsilane to bis(dimethylphenyl)disiloxane with a greater than 10-fold enhancement of selectivity as compared to free-standing or surface-adsorbed nanoparticles. © 2012 American Chemical Society

Energetics of edge oxidization of graphene nanoribbons

NASA Astrophysics Data System (ADS)

Yasuma, Airi; Yamanaka, Ayaka; Okada, Susumu

2018-06-01

On the basis of the density functional theory, we studied the geometries and energetics of O atoms adsorbed on graphene edges for simulating the initial stage of the edge oxidization of graphene. Our calculations showed that oxygen atoms are preferentially adsorbed onto the graphene edges with the zigzag portion, resulting in a large adsorption energy of about 5 eV. On the other hand, the edges with armchair shape are rarely oxidized, or the oxidization causes substantial structural reconstructions, because of the stable covalent bond at the armchair edge with the triple bond nature. Furthermore, the energetics sensitively depends on the edge angles owing to the inhomogeneity of the charge density at the edge atomic sites.

Doping of the step-edge Si chain: Ag on a Si(557)-Au surface

NASA Astrophysics Data System (ADS)

Krawiec, M.; Jałochowski, M.

2010-11-01

Structural and electronic properties of monatomic Ag chains on the Au-induced, highly ordered Si(557) surface are investigated by scanning tunneling microscopy (STM)/spectroscopy and first-principles density functional theory (DFT) calculations. The STM topography data show that a small amount of Ag (0.25 ML) very weakly modifies the one-dimensional structure induced by Au atoms. However, the bias-dependent STM topography and spectroscopy point to the importance of the electronic effects in this system, which are further corroborated by the DFT calculations. The obtained results suggest that Ag atoms act as electron donors leaving the geometry of the surface almost unchanged.

Atomic layer deposition overcoating: tuning catalyst selectivity for biomass conversion.

PubMed

Zhang, Hongbo; Gu, Xiang-Kui; Canlas, Christian; Kropf, A Jeremy; Aich, Payoli; Greeley, Jeffrey P; Elam, Jeffrey W; Meyers, Randall J; Dumesic, James A; Stair, Peter C; Marshall, Christopher L

2014-11-03

The terraces, edges, and facets of nanoparticles are all active sites for heterogeneous catalysis. These different active sites may cause the formation of various products during the catalytic reaction. Here we report that the step sites of Pd nanoparticles (NPs) can be covered precisely by the atomic layer deposition (ALD) method, whereas the terrace sites remain as active component for the hydrogenation of furfural. Increasing the thickness of the ALD-generated overcoats restricts the adsorption of furfural onto the step sites of Pd NPs and increases the selectivity to furan. Furan selectivities and furfural conversions are linearly correlated for samples with or without an overcoating, though the slopes differ. The ALD technique can tune the selectivity of furfural hydrogenation over Pd NPs and has improved our understanding of the reaction mechanism. The above conclusions are further supported by density functional theory (DFT) calculations. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Two-dimensional wetting: the role of atomic steps on the nucleation of thin water films on BaF2(111) at ambient conditions.

PubMed

Cardellach, M; Verdaguer, A; Santiso, J; Fraxedas, J

2010-06-21

The interaction of water with freshly cleaved BaF(2)(111) surfaces at ambient conditions (room temperature and under controlled humidity) has been studied using scanning force microscopy in different operation modes. The images strongly suggest a high surface diffusion of water molecules on the surface indicated by the accumulation of water at step edges forming two-dimensional bilayered structures. Steps running along the 110 crystallographic directions show a high degree of hydrophilicity, as evidenced by small step-film contact angles, while steps running along other directions exhibiting a higher degree of kinks surprisingly behave in a quite opposite way. Our results prove that morphological defects such as steps can be crucial in improving two-dimensional monolayer wetting and stabilization of multilayer grown on surfaces that show good lattice mismatch with hexagonal ice.

Fabrication and characterization of CNT-based smart tips for synchrotron assisted STM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Hui; Cummings, Marvin; Camino, Fernando

Determination of chemical composition along with imaging at the atomic level provides critical information towards fundamental understanding of the surface of materials and, hence, yields the capability to design new materials by tailoring their ultimate functionalities. Synchrotron X-ray assisted scanning tunneling microscopy (SX-STM) is a promising new technique to achieve real space chemically specific atomic mapping. Chemical sensitivity of SX-STM relies on excitation of core electrons by incident X-rays when their energy is tuned to an absorption edge of a particular element. However, along with core-level electrons, photoelectrons are also excited, which yield additional current and interfere with the tunnelingmore » current. To reduce the background photoelectron current and to improve ultimate resolution of SX-STM, we have developed and fabricated multiwalled carbon nanotubes (MWCNT) based “smart tips” using plasma enhanced chemical vapor deposition and focused ion beam milling. As a result, the newly developed CNT-based smart tips, characterized step by step by scanning electron microscopy (SEM) during the fabrication process, demonstrate good performance and provide opportunity for realizing atomic chemical mapping.« less

Fabrication and characterization of CNT-based smart tips for synchrotron assisted STM

DOE PAGES

Yan, Hui; Cummings, Marvin; Camino, Fernando; ...

2015-08-05

Determination of chemical composition along with imaging at the atomic level provides critical information towards fundamental understanding of the surface of materials and, hence, yields the capability to design new materials by tailoring their ultimate functionalities. Synchrotron X-ray assisted scanning tunneling microscopy (SX-STM) is a promising new technique to achieve real space chemically specific atomic mapping. Chemical sensitivity of SX-STM relies on excitation of core electrons by incident X-rays when their energy is tuned to an absorption edge of a particular element. However, along with core-level electrons, photoelectrons are also excited, which yield additional current and interfere with the tunnelingmore » current. To reduce the background photoelectron current and to improve ultimate resolution of SX-STM, we have developed and fabricated multiwalled carbon nanotubes (MWCNT) based “smart tips” using plasma enhanced chemical vapor deposition and focused ion beam milling. As a result, the newly developed CNT-based smart tips, characterized step by step by scanning electron microscopy (SEM) during the fabrication process, demonstrate good performance and provide opportunity for realizing atomic chemical mapping.« less

One-pot growth of two-dimensional lateral heterostructures via sequential edge-epitaxy

NASA Astrophysics Data System (ADS)

Sahoo, Prasana K.; Memaran, Shahriar; Xin, Yan; Balicas, Luis; Gutiérrez, Humberto R.

2018-01-01

Two-dimensional heterojunctions of transition-metal dichalcogenides have great potential for application in low-power, high-performance and flexible electro-optical devices, such as tunnelling transistors, light-emitting diodes, photodetectors and photovoltaic cells. Although complex heterostructures have been fabricated via the van der Waals stacking of different two-dimensional materials, the in situ fabrication of high-quality lateral heterostructures with multiple junctions remains a challenge. Transition-metal-dichalcogenide lateral heterostructures have been synthesized via single-step, two-step or multi-step growth processes. However, these methods lack the flexibility to control, in situ, the growth of individual domains. In situ synthesis of multi-junction lateral heterostructures does not require multiple exchanges of sources or reactors, a limitation in previous approaches as it exposes the edges to ambient contamination, compromises the homogeneity of domain size in periodic structures, and results in long processing times. Here we report a one-pot synthetic approach, using a single heterogeneous solid source, for the continuous fabrication of lateral multi-junction heterostructures consisting of monolayers of transition-metal dichalcogenides. The sequential formation of heterojunctions is achieved solely by changing the composition of the reactive gas environment in the presence of water vapour. This enables selective control of the water-induced oxidation and volatilization of each transition-metal precursor, as well as its nucleation on the substrate, leading to sequential edge-epitaxy of distinct transition-metal dichalcogenides. Photoluminescence maps confirm the sequential spatial modulation of the bandgap, and atomic-resolution images reveal defect-free lateral connectivity between the different transition-metal-dichalcogenide domains within a single crystal structure. Electrical transport measurements revealed diode-like responses across the junctions. Our new approach offers greater flexibility and control than previous methods for continuous growth of transition-metal-dichalcogenide-based multi-junction lateral heterostructures. These findings could be extended to other families of two-dimensional materials, and establish a foundation for the development of complex and atomically thin in-plane superlattices, devices and integrated circuits.

How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene.

PubMed

Song, Yao-Dong; Wu, Li-Ming; Chen, Qiao-Ling; Liu, Fa-Kun; Tang, Xiao-Wen

2016-01-01

How do lithium atoms affect the first hyperpolarizability (β0) of boron-nitrogen (BN) edge-doped graphene. In this work, using pentacene as graphene model, Lin@BN-1 edge-doped pentacene and Lin@BN-2 edge-doped pentacene (n = 1, 5) were designed to study this problem. First, two models (BN-1 edge-doped pentacene, and BN-2 edge-doped pentacene ) were formed by doping the BN into the pentacene with different order, and then Li@BN-1 edge-doped pentacene and Li@ BN-2 edge-doped pentacene were obtained by substituting the H atom in BN edge-doped pentacene with a Li atom. The results show that the first hyperpolarizabilities of BN-1 edge-doped pentacene and Li@BN-1 edge-doped pentacene were 4059 a.u. and 6249 a.u., respectively; the first hyperpolarizabilities of BN-2 edge-doped pentacene and Li@BN-2 edge-doped pentacene were 2491 a.u. and 4265 a.u., respectively. The results indicate that the effect of Li substitution is to greatly increase the β0 value. To further enhance the first hyperpolarizability, Li5@ BN-1 edge-doped pentacene and Li5@BN-2 edge-doped pentacene were designed, and were found to exhibit considerably larger first hyperpolarizabilities (β0) (12,112 a.u. and 7921a.u., respectively). This work may inspire further study of the nonlinear properties of BN edge-doped graphene.

Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges

PubMed Central

Zhao, Jiong; Deng, Qingming; Avdoshenko, Stanislav M.; Fu, Lei; Eckert, Jürgen; Rümmeli, Mark H.

2014-01-01

Single-atom catalysts are of great interest because of their high efficiency. In the case of chemically deposited sp2 carbon, the implementation of a single transition metal atom for growth can provide crucial insight into the formation mechanisms of graphene and carbon nanotubes. This knowledge is particularly important if we are to overcome fabrication difficulties in these materials and fully take advantage of their distinct band structures and physical properties. In this work, we present atomically resolved transmission EM in situ investigations of single Fe atoms at graphene edges. Our in situ observations show individual iron atoms diffusing along an edge either removing or adding carbon atoms (viz., catalytic action). The experimental observations of the catalytic behavior of a single Fe atom are in excellent agreement with supporting theoretical studies. In addition, the kinetics of Fe atoms at graphene edges are shown to exhibit anomalous diffusion, which again, is in agreement with our theoretical investigations. PMID:25331874

An exact and efficient first passage time algorithm for reaction-diffusion processes on a 2D-lattice

NASA Astrophysics Data System (ADS)

Bezzola, Andri; Bales, Benjamin B.; Alkire, Richard C.; Petzold, Linda R.

2014-01-01

We present an exact and efficient algorithm for reaction-diffusion-nucleation processes on a 2D-lattice. The algorithm makes use of first passage time (FPT) to replace the computationally intensive simulation of diffusion hops in KMC by larger jumps when particles are far away from step-edges or other particles. Our approach computes exact probability distributions of jump times and target locations in a closed-form formula, based on the eigenvectors and eigenvalues of the corresponding 1D transition matrix, maintaining atomic-scale resolution of resulting shapes of deposit islands. We have applied our method to three different test cases of electrodeposition: pure diffusional aggregation for large ranges of diffusivity rates and for simulation domain sizes of up to 4096×4096 sites, the effect of diffusivity on island shapes and sizes in combination with a KMC edge diffusion, and the calculation of an exclusion zone in front of a step-edge, confirming statistical equivalence to standard KMC simulations. The algorithm achieves significant speedup compared to standard KMC for cases where particles diffuse over long distances before nucleating with other particles or being captured by larger islands.

An exact and efficient first passage time algorithm for reaction–diffusion processes on a 2D-lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bezzola, Andri, E-mail: andri.bezzola@gmail.com; Bales, Benjamin B., E-mail: bbbales2@gmail.com; Alkire, Richard C., E-mail: r-alkire@uiuc.edu

2014-01-01

We present an exact and efficient algorithm for reaction–diffusion–nucleation processes on a 2D-lattice. The algorithm makes use of first passage time (FPT) to replace the computationally intensive simulation of diffusion hops in KMC by larger jumps when particles are far away from step-edges or other particles. Our approach computes exact probability distributions of jump times and target locations in a closed-form formula, based on the eigenvectors and eigenvalues of the corresponding 1D transition matrix, maintaining atomic-scale resolution of resulting shapes of deposit islands. We have applied our method to three different test cases of electrodeposition: pure diffusional aggregation for largemore » ranges of diffusivity rates and for simulation domain sizes of up to 4096×4096 sites, the effect of diffusivity on island shapes and sizes in combination with a KMC edge diffusion, and the calculation of an exclusion zone in front of a step-edge, confirming statistical equivalence to standard KMC simulations. The algorithm achieves significant speedup compared to standard KMC for cases where particles diffuse over long distances before nucleating with other particles or being captured by larger islands.« less

Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons.

PubMed

Alaal, Naresh; Medhekar, Nikhil; Shukla, Alok

2018-04-18

We employ a first-principles calculations based density-functional-theory (DFT) approach to study the electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, the electrons, which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that metallic behavior is observed for the following passivation patterns: (i) when the B atom from one edge and the N atom from another edge are unpassivated. (ii) when the N atoms from both the edges are unpassivated. (iii) when the C atom from one edge and the N atom from another edge are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that the ABNCNRs exhibit a wide range of electronic and magnetic properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while the partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable as compared to the narrower ones.

A scanning tunnelling microscopy study of C and N adsorption phases on the vicinal Ni(100) surfaces Ni(810) and Ni(911)

NASA Astrophysics Data System (ADS)

Driver, S. M.; Toomes, R. L.; Woodruff, D. P.

2016-04-01

The influence of N and C chemisorption on the morphology and local structure of nominal Ni(810) and Ni(911) surfaces, both vicinal to (100) but with [001] and [ 01 1 bar ] step directions, respectively, has been investigated using scanning tunnelling microscopy (STM) and low energy electron diffraction. Ni(911) undergoes substantial step bunching in the presence of both adsorbates, with the (911)/N surface showing (411) facets, whereas for Ni(810), multiple steps 2-4 layers high are more typical. STM atomic-scale images show the (2 × 2)pg 'clock' reconstruction on the (100) terraces of the (810) surfaces with both C and N, although a second c(2 × 2) structure, most readily reconciled with a 'rumpling' reconstruction, is also seen on Ni(810)/N. On Ni(911), the clock reconstruction is not seen on the (100) terraces with either adsorbate, and these images are typified by protrusions on a (1 × 1) mesh. This absence of clock reconstruction is attributed to the different constraints imposed on the lateral movements of the surface Ni atoms adjacent to the up-step edge of the terraces with a [ 01 1 bar ] step direction.

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces

DOE PAGES

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian; ...

2017-04-12

The surface orientation can have profound effects on the atomic-scale processes of crystal growth and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of homoepitaxial growth mechanisms on the surface orientation of a hexagonal crystal using kinetic Monte Carlo simulations. To model GaN metal-organic vapor phase epitaxy, in which N species are supplied in excess, only Ga atoms on a hexagonal close-packed (HCP) lattice are considered. The results are thus potentially applicable to any HCP material. Growth behaviors on c-plane (0001) and m-plane (011¯0) surfaces are compared. We present a reciprocal spacemore » analysis of the surface morphology, which allows extraction of growth mode boundaries and direct comparison with surface X-ray diffraction experiments. For each orientation, we map the boundaries between 3-dimensional, layer-by-layer, and step flow growth modes as a function of temperature and growth rate. Two models for surface diffusion are used, which produce different effective Ehrlich-Schwoebel step-edge barriers and different adatom diffusion anisotropies on m-plane surfaces. Simulation results in agreement with observed GaN island morphologies and growth mode boundaries are obtained. These indicate that anisotropy of step edge energy, rather than adatom diffusion, is responsible for the elongated islands observed on m-plane surfaces. As a result, island nucleation spacing obeys a power-law dependence on growth rate, with exponents of –0.24 and –0.29 for the m- and c-plane, respectively.« less

Kinetic Monte Carlo simulations of GaN homoepitaxy on c- and m-plane surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Dongwei; Zapol, Peter; Stephenson, G. Brian

The surface orientation can have profound effects on the atomic-scale processes of crystal growth and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of homoepitaxial growth mechanisms on the surface orientation of a hexagonal crystal using kinetic Monte Carlo simulations. To model GaN metal-organic vapor phase epitaxy, in which N species are supplied in excess, only Ga atoms on a hexagonal close-packed (HCP) lattice are considered. The results are thus potentially applicable to any HCP material. Growth behaviors on c-plane (0001) and m-plane (011¯0) surfaces are compared. We present a reciprocal spacemore » analysis of the surface morphology, which allows extraction of growth mode boundaries and direct comparison with surface X-ray diffraction experiments. For each orientation, we map the boundaries between 3-dimensional, layer-by-layer, and step flow growth modes as a function of temperature and growth rate. Two models for surface diffusion are used, which produce different effective Ehrlich-Schwoebel step-edge barriers and different adatom diffusion anisotropies on m-plane surfaces. Simulation results in agreement with observed GaN island morphologies and growth mode boundaries are obtained. These indicate that anisotropy of step edge energy, rather than adatom diffusion, is responsible for the elongated islands observed on m-plane surfaces. As a result, island nucleation spacing obeys a power-law dependence on growth rate, with exponents of –0.24 and –0.29 for the m- and c-plane, respectively.« less

Airfoil lance apparatus for homogeneous humidification and sorbent dispersion in a gas stream

DOEpatents

Myers, R.B.; Yagiela, A.S.

1990-12-25

An apparatus for spraying an atomized mixture into a gas stream comprises a stream line airfoil member having a large radius leading edge and a small radius trailing edge. A nozzle assembly pierces the trailing edge of the airfoil member and is concentrically surrounded by a nacelle which directs shielding gas from the interior of the airfoil member around the nozzle assembly. Flowable medium to be atomized and atomizing gas for atomizing the medium are supplied in concentric conduits to the nozzle. A plurality of nozzles each surrounded by a nacelle are spaced along the trailing edge of the airfoil member. 3 figs.

Airfoil lance apparatus for homogeneous humidification and sorbent dispersion in a gas stream

DOEpatents

Myers, Robert B.; Yagiela, Anthony S.

1990-12-25

An apparatus for spraying an atomized mixture into a gas stream comprises a stream line airfoil member having a large radius leading edge and a small radius trailing edge. A nozzle assembly pierces the trailing edge of the airfoil member and is concentrically surrounded by a nacelle which directs shielding gas from the interior of the airfoil member around the nozzle assembly. Flowable medium to be atomized and atomizing gas for atomizing the medium are supplied in concentric conduits to the nozzle. A plurality of nozzles each surrounded by a nacelle are spaced along the trailing edge of the airfoil member.

Atom-atom interactions around the band edge of a photonic crystal waveguide.

PubMed

Hood, Jonathan D; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E; Kimble, H J

2016-09-20

Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields [Formula: see text] outside the bandgap to localized fields [Formula: see text] within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the [Formula: see text] line of atomic cesium for [Formula: see text] atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

An analytical method for computing atomic contact areas in biomolecules.

PubMed

Mach, Paul; Koehl, Patrice

2013-01-15

We propose a new analytical method for detecting and computing contacts between atoms in biomolecules. It is based on the alpha shape theory and proceeds in three steps. First, we compute the weighted Delaunay triangulation of the union of spheres representing the molecule. In the second step, the Delaunay complex is filtered to derive the dual complex. Finally, contacts between spheres are collected. In this approach, two atoms i and j are defined to be in contact if their centers are connected by an edge in the dual complex. The contact areas between atom i and its neighbors are computed based on the caps formed by these neighbors on the surface of i; the total area of all these caps is partitioned according to their spherical Laguerre Voronoi diagram on the surface of i. This method is analytical and its implementation in a new program BallContact is fast and robust. We have used BallContact to study contacts in a database of 1551 high resolution protein structures. We show that with this new definition of atomic contacts, we generate realistic representations of the environments of atoms and residues within a protein. In particular, we establish the importance of nonpolar contact areas that complement the information represented by the accessible surface areas. This new method bears similarity to the tessellation methods used to quantify atomic volumes and contacts, with the advantage that it does not require the presence of explicit solvent molecules if the surface of the protein is to be considered. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

Copper intercalation at the interface of graphene and Ir(111) studied by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Sicot, M.; Fagot-Revurat, Y.; Kierren, B.; Vasseur, G.; Malterre, D.

2014-11-01

We report on the intercalation of a submonolayer of copper at 775 K underneath graphene epitaxially grown on Ir(111) studied by means of low energy electron diffraction (LEED) and scanning tunneling microscopy (STM) at 77 K. Nucleation and growth dynamics of Cu below graphene have been investigated, and, most importantly, the intercalation mechanism has been identified. First, LEED patterns reveal the pseudomorphic growth of Cu on Ir under the topmost graphene layer resulting in a large Cu in-plane lattice parameter expansion of about 6% compared to Cu(111). Second, large-scale STM topographs as a function of Cu coverage show that Cu diffusion on Ir below graphene exhibits a low energy barrier resulting in Cu accumulation at Ir step edges. As a result, the graphene sheet undergoes a strong edges reshaping. Finally, atomically-resolved STM images reveal a damaged graphene sheet at the atomic scale after metal intercalation. Point defects in graphene were shown to be carbon vacancies. According to these results, a Cu penetration path beneath graphene is proposed to occur via metal aided defect formation with no or poor self healing of the graphene sheet. This work illustrates the fact that Cu intercalation is harmful for graphene grown on Ir(111) at the atomic scale.

Molecular simulations of lipid systems: Edge stability and structure in pure and mixed bilayers

NASA Astrophysics Data System (ADS)

Jiang, Yong

2007-12-01

Understanding the structural, mechanical and dynamical properties of lipid self-assembled systems is fundamental to understand the behavior of the cell membrane. This thesis has investigated the equilibrium properties of lipid systems with edge defects through various molecular simulation techniques. The overall goal of this study is to understand the free energy terms of the edges and to develop efficient methods to sample equilibrium distributions of mixed-lipid systems. In the first main part of my thesis, an atomistic molecular model is used to study lipid ribbon which has two edges on both sides. Details of the edge structures, such as area per lipid and tail torsional statistics are presented. Line tension, calculated from pressure tensor in MD simulation has good agreement with result from other sources. To further investigate edge properties on a longer timescale and larger length scale, we have applied a coarse-grained forcefield on mixed lipid systems and try to interpret the edge fluctuations in terms of free energy parameters such as line tension and bending modulus. We have identified two regimes with quite different edge behavior: a high line tension regime and a low line tension regime. The last part of this thesis focuses on a hybrid Molecular dynamics and Configurational-bias Monte Carlo (MCMD) simulation method in which molecules can change their type by growing and shrinking the terminal acyl united carbon atoms. A two-step extension of the MCMD method has been developed to allow for a larger difference in the components' tail lengths. Results agreed well with previous one-step mutation results for a mixture with a length difference of four carbons. The current method can efficiently sample mixtures with a length difference of eight carbons, with a small portion of lipids of intermediate tail length. Preliminary results are obtained for "bicelle"-type (DMPC/DHPC) ribbons.

Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms.

PubMed

Piriz, Sebastián; Fernández-Werner, Luciana; Pardo, Helena; Jasen, Paula; Faccio, Ricardo; Mombrú, Álvaro W

2017-08-16

In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E 2D , which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E > E > E for all the analyzed ZGNRs.

A first-principles study of electronic properties of H and F-terminated zigzag BNC nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alaal, Naresh; Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.; Department of Materials Engineering, Monash University, Clayton, Victoria -3800, Australia.

2016-05-06

Nanoribbons are quasi one-dimensional structures which have interesting electronic properties on the basis of their edge geometries, and width. We studied the electronic properties of hydrogen and fluorine-terminated zigzag BNC nanoribbons (BNCNRs) using a first-principles based density functional theory approach. We considered BNCNRs that were composed of an equal number of C-C and B-N dimers; one of the edges ends with an N atom and opposite edge ends with a C atom. These two edge atoms are passivated by H or F atoms. Our results suggest that hydrogen-terminated BNCNRs (H-BNCNRs) and flourine-terminated BNCNRs (F-BNCNRs) have different electronic properties. H-BNCNRs exhibitmore » intrinsic half-metallic behavior while F-BNCNRs are indirect band gap semiconductors. Chemical functionalization of BNCNRs with H and F atoms show that BNCNRs have a diverse range of electronic properties.« less

Optical perturbation of atoms in weak localization

NASA Astrophysics Data System (ADS)

Yedjour, A.

2018-01-01

We determine the microscopic transport parameters that are necessary to describe the diffusion process of the atomic gas in optical speckle. We use the self-consistent theory to calculate the self-energy of the atomic gas. We compute the spectral function numerically by an average over disorder realizations in terms of the Greens function. We focus mainly on the behaviour of the energy distribution of the atoms to estimate a correction to the mobility edge. Our results show that the energy distribution of the atoms locates the mobility edge position under the disorder amplitude. This behaviour changes for each disorder parameter. We conclude that the disorder amplitude potential induced modification of the energy distribution of the atoms that plays a major role for the prediction of the mobility edge.

Large-scale uniform bilayer graphene prepared by vacuum graphitization of 6H-SiC(0001) substrates

NASA Astrophysics Data System (ADS)

Wang, Qingyan; Zhang, Wenhao; Wang, Lili; He, Ke; Ma, Xucun; Xue, Qikun

2013-03-01

We report on the preparation of large-scale uniform bilayer graphenes on nominally flat Si-polar 6H-SiC(0001) substrates by flash annealing in ultrahigh vacuum. The resulting graphenes have a single thickness of one bilayer and consist of regular terraces separated by the triple SiC bilayer steps on the 6H-SiC(0001) substrates. In situ scanning tunneling microscopy reveals that suppression of pit formation on terraces and uniformity of SiC decomposition at step edges are the key factors to the uniform thickness. By studying the surface morphologies prepared under different annealing rates, it is found that the annealing rate is directly related to SiC decomposition, diffusion of the released Si/C atoms and strain relaxation, which together determine the final step structure and density of defects.

Large-scale uniform bilayer graphene prepared by vacuum graphitization of 6H-SiC(0001) substrates.

PubMed

Wang, Qingyan; Zhang, Wenhao; Wang, Lili; He, Ke; Ma, Xucun; Xue, Qikun

2013-03-06

We report on the preparation of large-scale uniform bilayer graphenes on nominally flat Si-polar 6H-SiC(0001) substrates by flash annealing in ultrahigh vacuum. The resulting graphenes have a single thickness of one bilayer and consist of regular terraces separated by the triple SiC bilayer steps on the 6H-SiC(0001) substrates. In situ scanning tunneling microscopy reveals that suppression of pit formation on terraces and uniformity of SiC decomposition at step edges are the key factors to the uniform thickness. By studying the surface morphologies prepared under different annealing rates, it is found that the annealing rate is directly related to SiC decomposition, diffusion of the released Si/C atoms and strain relaxation, which together determine the final step structure and density of defects.

Relationship of Optical Anomalies, Zoning, and Microtopography in Vesuvianite from Jeffrey Mine, Asbestos, Quebec

NASA Astrophysics Data System (ADS)

Smith, Varina Campbell

The role of growth steps in inducing disequilibrium is investigated in crystals of vesuvianite from the Jeffrey mine, Asbestos, Quebec, using optical microscopy, atomic force microscopy, electron microprobe analysis, and single-crystal X-ray diffraction. The selective uptake of elements Fe and Al by asymmetric growth-steps on three crystallographic forms, {100}, {110}, and {121}, is documented. The prisms {100} and {110} show hillocks that display kinetically controlled oscillatory zoning along growth steps parallel to <010> and <11¯1>, but not on vicinal faces defined by [001] steps. Sector-specific zoning of extinction angles and 2V angles indicate different degrees of optical dissymmetrization in crystals spanning a range of growth habits. Unit-cell parameters and the presence of violating reflections confirm sectoral deviations from P4/nnc symmetry in the prismatic sectors. The partial loss of three glide planes follows the pattern expected from order of the cations Al and Fe induced by tangential selectivity at the edge of non-equivalent steps during layer-by-layer growth.

Symmetrical metallic and magnetic edge states of nanoribbon from semiconductive monolayer PtS2

NASA Astrophysics Data System (ADS)

Liu, Shan; Zhu, Heyu; Liu, Ziran; Zhou, Guanghui

2018-03-01

Transition metal dichalcogenides (TMD) MoS2 or graphene could be designed to metallic nanoribbons, which always have only one edge show metallic properties due to symmetric protection. In present work, a nanoribbon with two parallel metallic and magnetic edges was designed from a noble TMD PtS2 by employing first-principles calculations based on density functional theory (DFT). Edge energy, bonding charge density, band structure, density of states (DOS) and simulated scanning tunneling microscopy (STM) of four possible edge states of monolayer semiconductive PtS2 were systematically studied. Detailed calculations show that only Pt-terminated edge state among four edge states was relatively stable, metallic and magnetic. Those metallic and magnetic properties mainly contributed from 5d orbits of Pt atoms located at edges. What's more, two of those central symmetric edges coexist in one zigzag nanoribbon, which providing two atomic metallic wires thus may have promising application for the realization of quantum effects, such as Aharanov-Bohm effect and atomic power transmission lines in single nanoribbon.

Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands

DOE PAGES

Fester, J.; García-Melchor, M.; Walton, A. S.; ...

2017-01-30

Here, transition metal oxides show great promise as Earth-abundant catalysts for the oxygen evolution reaction in electrochemical water splitting. However, progress in the development of highly active oxide nanostructures is hampered by a lack of knowledge of the location and nature of the active sites. Here we show, through atom-resolved scanning tunnelling microscopy, X-ray spectroscopy and computational modelling, how hydroxyls form from water dissociation at under coordinated cobalt edge sites of cobalt oxide nanoislands. Surprisingly, we find that an additional water molecule acts to promote all the elementary steps of the dissociation process and subsequent hydrogen migration, revealing the importantmore » assisting role of a water molecule in its own dissociation process on a metal oxide. Inspired by the experimental findings, we theoretically model the oxygen evolution reaction activity of cobalt oxide nanoislands and show that the nanoparticle metal edges also display favourable adsorption energetics for water oxidation under electrochemical conditions.« less

X-ray absorption spectroscopic studies of the active sites of nickel- and copper-containing metalloproteins

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tan, Grace O.

1993-06-01

X-ray absorption spectroscopy (XAS) is a useful tool for obtaining structural and chemical information about the active sites of metalloproteins and metalloenzymes. Information may be obtained from both the edge region and the extended X-ray absorption fine structure (EXAFS) or post-edge region of the K-edge X-ray absorption spectrum of a metal center in a compound. The edge contains information about the valence electronic structure of the atom that absorbs the X-rays. It is possible in some systems to infer the redox state of the metal atom in question, as well as the geometry and nature of ligands connected to it,more » from the features in the edge in a straightforward manner. The EXAFS modulations, being produced by the backscattering of the ejected photoelectron from the atoms surrounding the metal atom, provide, when analyzed, information about the number and type of neighbouring atoms, and the distances at which they occur. In this thesis, analysis of both the edge and EXAFS regions has been used to gain information about the active sites of various metalloproteins. The metalloproteins studied were plastocyanin (Pc), laccase and nickel carbon monoxide dehydrogenase (Ni CODH). Studies of Cu(I)-imidazole compounds, related to the protein hemocyanin, are also reported here.« less

Edge-functionalization of armchair graphene nanoribbons with pentagonal-hexagonal edge structures.

PubMed

Ryou, Junga; Park, Jinwoo; Kim, Gunn; Hong, Suklyun

2017-06-21

Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized (5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those of defect-free (N-1)-AGNR at the Γ point, whereas those at the X point show the original ones of the defect-free N-AGNR. The overall electronic structures of edge-functionalized (5,6)-AGNRs depend on the number of electrons, supplied by substitutional atoms, at the edges of functionalized (5,6)-AGNRs.

Determination of interstitial oxygen atom position in U2N3+xOy by near edge structure study

NASA Astrophysics Data System (ADS)

Jiang, A. K.; Zhao, Y. W.; Long, Z.; Hu, Y.; Wang, X. F.; Yang, R. L.; Bao, H. L.; Zeng, R. G.; Liu, K. Z.

2018-06-01

The determination of interstitial oxygen atom site in U2N3+xOy film could facilitate the understanding of the oxidation mechanism of α-U2N3 and the effect of U2N3+xOy on anti-oxidation. By comparing the similarities and variances between N K edge and O K edge electron energy loss spectra (EELS) for oxidized α-U2N3 and UO2, the present work looks at the local structure of nitrogen and oxygen atoms in U2N3+xOy film, identifying the most possible position of interstitial O atom.

Origin of spin polarization in an edge boron doped zigzag graphene nanoribbon: a potential spin filter.

PubMed

Chakrabarty, Soubhik; Wasey, A H M Abdul; Thapa, Ranjit; Das, G P

2018-08-24

To realize a graphene based spintronic device, the prime challenge is to control the electronic structure of edges. In this work we find the origin of the spin filtering property in edge boron doped zigzag graphene nanoribbons (ZGNRs) and provide a guide to preparing a graphene based next-generation spin filter based device. Here, we unveil the role of orbitals (p-electron) to tune the electronic, magnetic and transport properties of edge B doped ZGNRs. When all the edge carbon atoms at one of the edges of ZGNRs are replaced by B (100% edge B doping), the system undergoes a semiconductor to metal transition. The role of passivation of the edge with single/double atomic hydrogen on the electronic properties and its relation with the p-electron is correlated in-depth. 50% edge B doped ZGNRs (50% of the edge C atoms at one of the edges are replaced by B) also show half-metallicity when the doped edge is left unpassivated. The half-metallic systems show 100% spin filtering efficiency for a wide range of bias voltages. Zero-bias transmission function of the other configurations shows asymmetric behavior for the up and down spin channels, thereby indicating their possible application potential in nano-spintronics.

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by phosphorus and hydrogen atoms.

PubMed

Yu, Z L; Wang, D; Zhu, Z; Zhang, Z H

2015-10-07

The electronic and magnetic structures of graphene nanoribbons (GNRs) with various edge structures passivated by P atoms are investigated systematically, and compared with H passivation as well. GNRs with the entire reconstructed Klein edge or armchair edge are found to be nonmagnetic regardless of P or H passivation. However, if the edge of GNRs is a mixture of zigzag edge and reconstructed Klein edge, they are nonmagnetic for H passivation but significantly magnetic for P passivation, which could be attributed to the "charge transfer doping" effect. And the corresponding magnetic device shows a noticeable negative differential resistance phenomenon and an excellent spin filtering effect under AP configuration, which originate from the special energy band structure. The GNRs with zigzag edge, reconstructed Klein edge, or mixed edge shapes are all metals in the nonmagnetic state regardless of the H or P atoms involved. The relationship between the energy gap and the width in armchair-edged GNRs by P passivation with a dimer structure also satisfies the 3p periodicity, but different in detail from the case of H passivation. The calculated edge formation energy indicates that P-passivated GNRs are energetically more favorable, suggesting that they can stably exist in the experiment.

Silver Teflon blanket: LDEF tray C-08

NASA Technical Reports Server (NTRS)

Crutcher, E. Russ; Nishimura, L. S.; Warner, K. J.; Wascher, W. W.

1992-01-01

A study of the Teflon blanket surface at the edge of tray C-08 illustrates the complexity of the microenvironments on the Long Duration Exposure Facility (LDEF). The distribution of particulate contaminants varied dramatically over a distance of half a centimeter (quarter of an inch) near the edge of the blanket. The geometry and optical effects of the atomic oxygen erosion varied significantly over the few centimeters where the blanket folded over the edge of the tray resulting in a variety of orientations to the atomic oxygen flux. A very complex region of combined mechanical and atomic oxygen damage occurred where the blanket contacted the edge of the tray. A brown film deposit apparently fixed by ultraviolet light traveling by reflection through the Teflon film was conspicuous beyond the tray contract zone. Chemical and structural analysis of the surface of the brown film and beyond toward the protected edge of the blanket indicated some penetration of energetic atomic oxygen at least five millimeters past the blanket-tray contact interface.

Electronic Structures of Silicene Nanoribbons: Two-Edge-Chemistry Modification and First-Principles Study.

PubMed

Yao, Yin; Liu, Anping; Bai, Jianhui; Zhang, Xuanmei; Wang, Rui

2016-12-01

In this paper, we investigate the structural and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, using the ab initio density functional theory method and local spin-density approximation. Three kinds of spin polarized configurations are considered: nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), ferromagnetic ordering along each edge, and antiparallel spin orientation between the two edges (AFM). The H, F, and OH groups modified 8-ZSiNRs have the AFM ground state. The directly edge oxidized (O1) ZSiNRs yield the same energy and band structure for NM, FM, and AFM configurations, owning to the same s p (2) hybridization. And replacing the Si atoms on the two edges with O atoms (O2) yields FM ground state. The edge-chemistry-modified ZSiNRs all exhibit metallic band structures. And the modifications introduce special edge state strongly localized at the Si atoms in the edge, except for the O1 form. The modification of the zigzag edges of silicene nanoribbons is a key issue to apply the silicene into the field effect transistors (FETs) and gives more necessity to better understand the experimental findings.

Mechanisms of the oxygen reduction reaction on B- and/or N-doped carbon nanomaterials with curvature and edge effects.

PubMed

Zou, Xiaolong; Wang, Luqing; Yakobson, Boris I

2018-01-18

Despite recent increased research interest in hetero-atom (B and/or N) doping effects on the oxygen reduction reaction (ORR) performance of carbon nanomaterials, microscopic understanding of active catalytic sites and effects of B and/or N doping has not been conclusively reached. Here, through comparative first-principles simulations between BN codoping and isolated B or N doping in both graphene nanoribbons (GNRs) and carbon nanotubes (CNTs), we not only identify active sites in these doped carbon nanomaterials, but elucidate the underlying mechanism of ORR processes. While the distortion of C-C bonds in CNTs leads to strong binding of O 2 , spin density distribution along the edges plays a key role in enhancing the adsorption strength of O 2 on GNRs. The effective adsorption of O 2 facilitates the following elementary reduction reactions. Based on thermodynamic analyses, O 2 adsorption as well as the electron and proton transfer to O atom are identified as key rate-determining steps. For CNTs, a good linear scaling is found between the adsorption energies of key intermediate products and that of atomic O, and thus the latter serves as a good descriptor for ORR activities. Further, N-doped high-quality CNTs are shown to exhibit best performance. For GNRs, due to edge effects, the linear relationship is broken, which promotes the catalytic activities in the BN codoping case. These findings resolve the long-standing controversy on the synergetic effects of B and N codoping, which deepens our understanding of the reaction mechanism. This work might further facilitate the optimization of the doping strategies for high-efficiency carbon-based ORR catalysts.

Finite-size effect on the dynamic and sensing performances of graphene resonators: the role of edge stress.

PubMed

Kim, Chang-Wan; Dai, Mai Duc; Eom, Kilho

2016-01-01

We have studied the finite-size effect on the dynamic behavior of graphene resonators and their applications in atomic mass detection using a continuum elastic model such as modified plate theory. In particular, we developed a model based on von Karman plate theory with including the edge stress, which arises from the imbalance between the coordination numbers of bulk atoms and edge atoms of graphene. It is shown that as the size of a graphene resonator decreases, the edge stress depending on the edge structure of a graphene resonator plays a critical role on both its dynamic and sensing performances. We found that the resonance behavior of graphene can be tuned not only through edge stress but also through nonlinear vibration, and that the detection sensitivity of a graphene resonator can be controlled by using the edge stress. Our study sheds light on the important role of the finite-size effect in the effective design of graphene resonators for their mass sensing applications.

Impact of surface morphology on the properties of light emission in InGaN epilayers

NASA Astrophysics Data System (ADS)

Kristijonas Uždavinys, Tomas; Marcinkevičius, Saulius; Mensi, Mounir; Lahourcade, Lise; Carlin, Jean-François; Martin, Denis; Butté, Raphaël; Grandjean, Nicolas

2018-05-01

Scanning near-field optical microscopy was used to study the influence of the surface morphology on the properties of light emission and alloy composition in InGaN epitaxial layers grown on GaN substrates. A strong correlation between the maps of the photoluminescence (PL) peak energy and the gradient of the surface morphology was observed. This correlation demonstrates that the In incorporation strongly depends on the geometry of the monolayer step edges that form during growth in the step-flow mode. The spatial distribution of nonradiative recombination centers — evaluated from PL intensity maps — was found to strongly anticorrelate with the local content of In atoms in the InGaN alloy.

The dressed atom as binary phase modulator: towards attojoule/edge optical phase-shift keying.

PubMed

Kerckhoff, Joseph; Armen, Michael A; Pavlichin, Dmitri S; Mabuchi, Hideo

2011-03-28

We use a single 133Cs atom strongly coupled to an optical resonator to induce random binary phase modulation of a near infra-red, ∼ 500 pW laser beam, with each modulation edge caused by the dissipation of a single photon (≈ 0.23 aJ) by the atom. While our ability to deterministically induce phase edges with an additional optical control beam is limited thus far, theoretical analysis of an analogous, solid-state system indicates that efficient external control should be achievable in demonstrated nanophotonic systems.

Effect of edge defects on band structure of zigzag graphene nanoribbons

NASA Astrophysics Data System (ADS)

Wadhwa, Payal; Kumar, Shailesh; Dhilip Kumar, T. J.; Shukla, Alok; Kumar, Rakesh

2018-04-01

In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp3 to sp2 hybridized carbon atoms. On the basis of theoretical analyses, bandgap values of ZGNRs are found to be strongly dependent on the relative arrangement of sp3 to sp2 hybridized carbon atoms at the edges for a defect concentration; so the findings would greatly help in understanding the bandgap of nanoribbons for their electronic applications.

Atom–atom interactions around the band edge of a photonic crystal waveguide

PubMed Central

Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

2016-01-01

Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e−κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom–atom interactions to a regime where dispersive atom–atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1 line of atomic cesium for N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom–atom interactions with low dissipation into the guided mode. PMID:27582467

Enhancement of surface migration by Mg doping in the metalorganic vapor phase epitaxy of N-polar (000\\bar{1}) GaN/sapphire

NASA Astrophysics Data System (ADS)

Tanikawa, Tomoyuki; Shojiki, Kanako; Aisaka, Takashi; Kimura, Takeshi; Kuboya, Shigeyuki; Hanada, Takashi; Katayama, Ryuji; Matsuoka, Takashi

2014-01-01

With respect to N-polar (000\\bar{1}) GaN grown on a sapphire substrate, the effects of Mg doping on the surface morphology, and the optical, and electrical properties are precisely investigated. By doping Mg, hillocks observed on the surface of (000\\bar{1}) GaN can be suppressed, while step bunching becomes severe. The atomic terrace width is extended with increasing Mg/Ga precursor ratio. Mg doping can promote the surface migration of Ga adatoms on a GaN surface during growth. In the case of heavily Mg-doped GaN, atomic steps become wavy. From photoluminescence spectra, the dominant transition was found to change from near-band-edge transition to donor-acceptor-pair transition. Hall-effect measurement shows p-type conduction at room temperature for a sample grown with the Mg/Ga precursor ratio of 4.5 × 10-3. The activation energy is 143 meV, which is comparable to that of Mg in the conventional Ga-polar (0001) GaN.

Permeability and kinetic coefficients for mesoscale BCF surface step dynamics: Discrete two-dimensional deposition-diffusion equation analysis

DOE PAGES

Zhao, Renjie; Evans, James W.; Oliveira, Tiago J.

2016-04-08

Here, a discrete version of deposition-diffusion equations appropriate for description of step flow on a vicinal surface is analyzed for a two-dimensional grid of adsorption sites representing the stepped surface and explicitly incorporating kinks along the step edges. Model energetics and kinetics appropriately account for binding of adatoms at steps and kinks, distinct terrace and edge diffusion rates, and possible additional barriers for attachment to steps. Analysis of adatom attachment fluxes as well as limiting values of adatom densities at step edges for nonuniform deposition scenarios allows determination of both permeability and kinetic coefficients. Behavior of these quantities is assessedmore » as a function of key system parameters including kink density, step attachment barriers, and the step edge diffusion rate.« less

Permeability and kinetic coefficients for mesoscale BCF surface step dynamics: Discrete two-dimensional deposition-diffusion equation analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Renjie; Evans, James W.; Oliveira, Tiago J.

Here, a discrete version of deposition-diffusion equations appropriate for description of step flow on a vicinal surface is analyzed for a two-dimensional grid of adsorption sites representing the stepped surface and explicitly incorporating kinks along the step edges. Model energetics and kinetics appropriately account for binding of adatoms at steps and kinks, distinct terrace and edge diffusion rates, and possible additional barriers for attachment to steps. Analysis of adatom attachment fluxes as well as limiting values of adatom densities at step edges for nonuniform deposition scenarios allows determination of both permeability and kinetic coefficients. Behavior of these quantities is assessedmore » as a function of key system parameters including kink density, step attachment barriers, and the step edge diffusion rate.« less

Dissipating Step Bunches during Crystallization under Transport Control

NASA Technical Reports Server (NTRS)

Lin, Hong; Yau, S.-T.; Vekilov, Peter, G.

2003-01-01

In studies of crystal formation by the generation and spreading of layers, equidistant step trains are considered unstable---bunches and other spatiotemporal patterns of the growth steps are viewed as ubiquitous. We provide an example to the opposite. We monitor the spatiotemporal dynamics of steps and the resulting step patterns during crystallization of the proteins ferritin and apoferritin using the atomic force microscope. The variations in step velocity and density are not correlated, indicating the lack of a long-range attraction between the steps. We show that (i) because of its coupling to bulk transport, nucleation of new layers is chaotic and occurs at the facet edges, where the interfacial supersaturation is higher; (ii) step bunches self-organize via the competition for supply from the solution; and, (iii) bunches of weakly interacting steps decay as they move along the face. Tests by numerical modeling support the conclusions about the mechanisms underlying our observations. The results from these systems suggest that during crystallization controlled by transport, with weakly or noninteracting growth steps, the stable kinetic state of the surface is an equidistant step train, and step bunches only arise during nucleation of new layers. Since nucleation only occurs at a few sites on the surface, the surface morphology may be controllably patterned or smoothened by locally controlling nucleation.

Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

NASA Astrophysics Data System (ADS)

Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

2014-07-01

We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

Architecture of Pd-Au bimetallic nanoparticles in sodium bis(2-ethylhexyl)sulfosuccinate reverse micelles as investigated by X-ray absorption spectroscopy.

PubMed

Chen, Ching-Hsiang; Sarma, Loka Subramanyam; Chen, Jium-Ming; Shih, Shou-Chu; Wang, Guo-Rung; Liu, Din-Goa; Tang, Mau-Tsu; Lee, Jyh-Fu; Hwang, Bing-Joe

2007-09-01

In this study, we demonstrate the unique application of X-ray absorption spectroscopy (XAS) as a fundamental characterization tool to help in designing and controlling the architecture of Pd-Au bimetallic nanoparticles within a water-in-oil microemulsion system of water/sodium bis(2-ethylhexyl)sulfosuccinate (AOT)/n-heptane. Structural insights obtained from the in situ XAS measurements recorded at each step during the formation process revealed that Pd-Au bimetallic clusters with various Pd-Au atomic stackings are formed by properly performing hydrazine reduction and redox transmetalation reactions sequentially within water-in-oil microemulsions. A structural model is provided to explain reasonably each reaction step and to give detailed insight into the nucleation and growth mechanism of Pd-Au bimetallic clusters. The combination of in situ XAS analysis at both the Pd K-edge and the Au L(III)-edge and UV-vis absorption spectral features confirms that the formation of Pd-Au bimetallic clusters follows a (Pd(nuclei)-Au(stack))-Pd(surf) stacking. This result further implies that the thickness of Au(stack) and Pd(surf) layers may be modulated by varying the dosage of the Au precursor and hydrazine, respectively. In addition, a bimetallic (Pd-Au)(alloy) nanocluster with a (Pd(nuclei)-Au(stack))-(Pd-Au(alloy))(surf) stacking was also designed and synthesized in order to check the feasibility of Pd(surf) layer modification. The result reveals that the Pd(surf) layer of the stacked (Pd(nuclei)-Au)(stack) bimetallic clusters can be successfully modified to form a (Au-Pd alloy)(surf) layer by a co-reduction of Pd and Au ions by hydrazine. Further, we demonstrate the alloying extent or atomic distribution of Pd and Au in Pd-Au bimetallic nanoparticles from the derived XAS structural parameters. The complete XAS-based methodology, demonstrated here on the Pd-Au bimetallic system, can easily be extended to design and control the alloying extent or atomic distribution, atomic stacking, and electronic structure to construct many other types of bimetallic systems for interesting applications.

Edge-spin-derived magnetism in few-layer MoS2 nanomeshes

NASA Astrophysics Data System (ADS)

Kondo, G.; Yokoyama, N.; Yamada, S.; Hashimoto, Y.; Ohata, C.; Katsumoto, S.; Haruyama, J.

2017-12-01

Magnetism arising from edge spins is highly interesting, particularly in 2D atomically thin materials in which the influence of edges becomes more significant. Among such materials, molybdenum disulfide (MoS2; one of the transition metal dichalcogenide (TMD) family) is attracting significant attention. The causes for magnetism observed in the TMD family, including in MoS2, have been discussed by considering various aspects, such as pure zigzag atomic-structure edges, grain boundaries, and vacancies. Here, we report the observation of ferromagnetism (FM) in few-layer MoS2 nanomeshes (NMs; honeycomb-like array of hexagonal nanopores with low-contamination and low-defect pore edges), which have been created by a specific non-lithographic method. We confirm robust FM arising from pore edges in oxygen(O)-terminated MoS2-NMs at room temperature, while it disappears in hydrogen(H)-terminated samples. The observed high-sensitivity of FM to NM structures and critical annealing temperatures suggest a possibility that the Mo-atom dangling bond in pore edge is a dominant factor for the FM.

Range image segmentation using Zernike moment-based generalized edge detector

NASA Technical Reports Server (NTRS)

Ghosal, S.; Mehrotra, R.

1992-01-01

The authors proposed a novel Zernike moment-based generalized step edge detection method which can be used for segmenting range and intensity images. A generalized step edge detector is developed to identify different kinds of edges in range images. These edge maps are thinned and linked to provide final segmentation. A generalized edge is modeled in terms of five parameters: orientation, two slopes, one step jump at the location of the edge, and the background gray level. Two complex and two real Zernike moment-based masks are required to determine all these parameters of the edge model. Theoretical noise analysis is performed to show that these operators are quite noise tolerant. Experimental results are included to demonstrate edge-based segmentation technique.

Optimization of the nanotwin-induced zigzag surface of copper by electromigration

NASA Astrophysics Data System (ADS)

Chen, Hsin-Ping; Huang, Chun-Wei; Wang, Chun-Wen; Wu, Wen-Wei; Liao, Chien-Neng; Chen, Lih-Juann; Tu, King-Ning

2016-01-01

By adding nanotwins to Cu, the surface electromigration (EM) slows down. The atomic mobility of the surface step-edges is retarded by the triple points where a twin meets a free surface to form a zigzag-type surface. We observed that EM can alter the zigzag surface structure to optimize the reduction of EM, according to Le Chatelier's principle. Statistically, the optimal alternation is to change an arbitrary (111)/(hkl) zigzag pair to a pair having a very low index (hkl) plane, especially the (200) plane. Using in situ ultrahigh vacuum and high-resolution transmission electron microscopy, we examined the effects of different zigzag surfaces on the rate of EM. The calculated rate of surface EM can be decreased by a factor of ten.By adding nanotwins to Cu, the surface electromigration (EM) slows down. The atomic mobility of the surface step-edges is retarded by the triple points where a twin meets a free surface to form a zigzag-type surface. We observed that EM can alter the zigzag surface structure to optimize the reduction of EM, according to Le Chatelier's principle. Statistically, the optimal alternation is to change an arbitrary (111)/(hkl) zigzag pair to a pair having a very low index (hkl) plane, especially the (200) plane. Using in situ ultrahigh vacuum and high-resolution transmission electron microscopy, we examined the effects of different zigzag surfaces on the rate of EM. The calculated rate of surface EM can be decreased by a factor of ten. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr05418d

Atomic level characterization in corrosion studies

NASA Astrophysics Data System (ADS)

Marcus, Philippe; Maurice, Vincent

2017-06-01

Atomic level characterization brings fundamental insight into the mechanisms of self-protection against corrosion of metals and alloys by oxide passive films and into how localized corrosion is initiated on passivated metal surfaces. This is illustrated in this overview with selected data obtained at the subnanometre, i.e. atomic or molecular, scale and also at the nanometre scale on single-crystal copper, nickel, chromium and stainless steel surfaces passivated in well-controlled conditions and analysed in situ and/or ex situ by scanning tunnelling microscopy/spectroscopy and atomic force microscopy. A selected example of corrosion modelling by ab initio density functional theory is also presented. The discussed aspects include the surface reconstruction induced by hydroxide adsorption and formation of two-dimensional (hydr)oxide precursors, the atomic structure, orientation and surface hydroxylation of three-dimensional ultrathin oxide passive films, the effect of grain boundaries in polycrystalline passive films acting as preferential sites of passivity breakdown, the differences in local electronic properties measured at grain boundaries of passive films and the role of step edges at the exposed surface of oxide grains on the dissolution of the passive film. This article is part of the themed issue 'The challenges of hydrogen and metals'.

Exposure of LDEF materials to atomic oxygen: Results of EOIM 3

NASA Technical Reports Server (NTRS)

Jaggers, C. H.; Meshishnek, M. J.

1995-01-01

The third Effects of Oxygen Atom Interaction with Materials (EOIM 3) experiment flew on STS-46 from July 31 to August 8, 1992. The EOIM-3 sample tray was exposed to the low-earth orbit space environment for 58.55 hours at an altitude of 124 nautical miles resulting in a calculated total atomic oxygen (AO) fluence of 1.99 x 10(exp 20) atoms/sq cm. Five samples previously flown on the Long Duration Exposure Facility (LDEF) Experiment M0003 were included on the Aerospace EOIM 3 experimental tray: (1) Chemglaze A276 white thermal control paint from the LDEF trailing edge (TE); (2) S13GLO white thermal control paint from the LDEF TE; (3) S13GLO from the LDEF leading edge (LE) with a visible contamination layer from the LDEF mission; (4) Z306 black thermal control paint from the LDEF TE with a contamination layer from the LDEF mission; and (5) anodized aluminum from the LDEF TE with a contamination layer from the LDEF mission. The purpose of this experiment was twofold: (l) investigate the response of trailing edge LDEF materials to atomic oxygen exposure, thereby simulating LDEF leading edge phenomena; (2) investigate the response of contaminated LDEF samples to atomic oxygen in attempts to understand LDEF contamination-atomic oxygen interactions. This paper describes the response of these materials to atomic oxygen exposure, and compares the results of the EOIM 3 experiment to the LDEF mission and to ground-based atomic oxygen exposure studies.

Theory of step on leading edge of negative corona current pulse

NASA Astrophysics Data System (ADS)

Gupta, Deepak K.; Mahajan, Sangeeta; John, P. I.

2000-03-01

Theoretical models taking into account different feedback source terms (e.g., ion-impact electron emission, photo-electron emission, field emission, etc) have been proposed for the existence and explanation of the shape of negative corona current pulse, including the step on the leading edge. In the present work, a negative corona current pulse with the step on the leading edge is obtained in the presence of ion-impact electron emission feedback source only. The step on the leading edge is explained in terms of the plasma formation process and enhancement of the feedback source. Ionization wave-like movement toward the cathode is observed after the step. The conditions for the existence of current pulse, with and without the step on the leading edge, are also described. A qualitative comparison with earlier theoretical and experimental work is also included.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schachtl, Eva; Yoo, Jong Suk; Gutiérrez, Oliver Y.

The reaction network and elementary steps of the hydrogenation of phenanthrene are explored on parent and Ni-promoted MoS2/c-Al2O3. Two pathways were identified, i.e., Path 1: Phenanthrene _ 9,10-dihydrophenanthrene (DiHPhe)?1,2,3,4,4a,9,10,10a-octahydro-phenanthrene (asymOHPhe), and Path 2: Phenanthrene ?1,2,3,4-tetrahydrophenanthrene (TetHPhe)?1,2,3,4,5,6,7,8-octahydrophenan threne. The steps TetHPhe?asymOHPhe (hydrogenation), and DiHPhe?TetHPhe (hydrogenationisomerization) become notable at phenanthrene conversions above 20%. The reaction preferentially proceeds via Path 1 (90% selectivity) on MoS2/Al2O3. Ni promotion (Ni/(Ni + Mo) molar ratio of 0.3 at the edges on MoS2) increases the hydrogenation activity per active edge twofold and leads to 50% selectivity to both pathways. The reaction orders in H2 vary from _0.8more » on MoS2/Al2O3 to _1.2 on Ni-MoS2/Al2O3, whereas the reaction orders in phenanthrene (_0.6) hardly depend on Ni promotion. The reaction orders in H2S are zero on MoS2/Al2O3 and slightly negative on Ni-MoS2/Al2O3. DFT calculations indicate that phenanthrene is preferentially adsorbed parallel to the basal planes, while H is located at the edges perpendicular to the basal planes. Theory also suggests that Ni atoms, incorporated preferentially on the S-edges, increase the stability of hydrogenated intermediates. Hydrogenation of phenanthrene proceeds through quasi-equilibrated adsorption of the reactants followed by consecutive addition of hydrogen pairs to the adsorbed hydrocarbon. The rate determining steps for the formation of DiHPhe and TetHPhe are the addition of the first and second hydrogen pair, respectively. The concentration of SH groups (activated H at the edges) increases with Ni promotion linearly correlating the rates of Path 1 and Path 2, albeit with different functions. The enhancing effect of Ni on Path 2 is attributed to accelerated hydrogen addition to adsorbed hydrocarbons without important changes in their coverages.« less

Big Data in Reciprocal Space: Sliding Fast Fourier Transforms for Determining Periodicity

DOE PAGES

Vasudevan, Rama K.; Belianinov, Alex; Gianfrancesco, Anthony G.; ...

2015-03-03

Significant advances in atomically resolved imaging of crystals and surfaces have occurred in the last decade allowing unprecedented insight into local crystal structures and periodicity. Yet, the analysis of the long-range periodicity from the local imaging data, critical to correlation of functional properties and chemistry to the local crystallography, remains a challenge. Here, we introduce a Sliding Fast Fourier Transform (FFT) filter to analyze atomically resolved images of in-situ grown La5/8Ca3/8MnO3 films. We demonstrate the ability of sliding FFT algorithm to differentiate two sub-lattices, resulting from a mixed-terminated surface. Principal Component Analysis (PCA) and Independent Component Analysis (ICA) of themore » Sliding FFT dataset reveal the distinct changes in crystallography, step edges and boundaries between the multiple sub-lattices. The method is universal for images with any periodicity, and is especially amenable to atomically resolved probe and electron-microscopy data for rapid identification of the sub-lattices present.« less

Big Data in Reciprocal Space: Sliding Fast Fourier Transforms for Determining Periodicity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vasudevan, Rama K.; Belianinov, Alex; Gianfrancesco, Anthony G.

Significant advances in atomically resolved imaging of crystals and surfaces have occurred in the last decade allowing unprecedented insight into local crystal structures and periodicity. Yet, the analysis of the long-range periodicity from the local imaging data, critical to correlation of functional properties and chemistry to the local crystallography, remains a challenge. Here, we introduce a Sliding Fast Fourier Transform (FFT) filter to analyze atomically resolved images of in-situ grown La5/8Ca3/8MnO3 films. We demonstrate the ability of sliding FFT algorithm to differentiate two sub-lattices, resulting from a mixed-terminated surface. Principal Component Analysis (PCA) and Independent Component Analysis (ICA) of themore » Sliding FFT dataset reveal the distinct changes in crystallography, step edges and boundaries between the multiple sub-lattices. The method is universal for images with any periodicity, and is especially amenable to atomically resolved probe and electron-microscopy data for rapid identification of the sub-lattices present.« less

Active hydrogen evolution through lattice distortion in metallic MoTe2

NASA Astrophysics Data System (ADS)

Seok, Jinbong; Lee, Jun-Ho; Cho, Suyeon; Ji, Byungdo; Kim, Hyo Won; Kwon, Min; Kim, Dohyun; Kim, Young-Min; Oh, Sang Ho; Wng Kim, Sung; Lee, Young Hee; Son, Young-Woo; Yang, Heejun

2017-06-01

Engineering surface atoms of transition metal dichalcogenides (TMDs) is a promising way to design catalysts for efficient electrochemical reactions including the hydrogen evolution reaction (HER). However, materials processing based on TMDs, such as vacancy creation or edge exposure, for active HER, has resulted in insufficient atomic-precision lattice homogeneity and a lack of clear understanding of HER over 2D materials. Here, we report a durable and effective HER at atomically defined reaction sites in 2D layered semimetallic MoTe2 with intrinsic turnover frequency (TOF) of 0.14 s-1 at 0 mV overpotential, which cannot be explained by the traditional volcano plot analysis. Unlike former electrochemical catalysts, the rate-determining step of the HER on the semimetallic MoTe2, hydrogen adsorption, drives Peierls-type lattice distortion that, together with a surface charge density wave, unexpectedly enhances the HER. The active HER using unique 2D features of layered TMDs enables an optimal design of electrochemical catalysts and paves the way for a hydrogen economy.

Structural determination of Bi-doped magnetite multifunctional nanoparticles for contrast imaging.

PubMed

Laguna-Marco, M A; Piquer, C; Roca, A G; Boada, R; Andrés-Vergés, M; Veintemillas-Verdaguer, S; Serna, C J; Iadecola, A; Chaboy, J

2014-09-14

To determine with precision how Bi atoms are distributed in Bi-doped iron oxide nanoparticles their structural characterization has been carried out by X-ray absorption spectroscopy (XAS) recorded at the K edge of Fe and at the L3 edge of Bi. The inorganic nanoparticles are nominally hybrid structures integrating an iron oxide core and a bismuth oxide shell. Fe K-edge XAS indicates the formation of a structurally ordered, non-stoichiometric magnetite (Fe3-δO4) phase for all the nanoparticles. The XAS spectra show that, in the samples synthesized by precipitation in aqueous media and laser pyrolysis, the Bi atoms neither enter into the iron oxide spinel lattice nor form any other mixed Bi-Fe oxides. No modification of the local structure around the Fe atoms induced by the Bi atoms is observed at the Fe K edge. In addition, contrary to expectations, our results indicate that the Bi atoms do not form a well-defined Bi oxide structure. The XAS study at the Bi L3 edge indicates that the environment around Bi atoms is highly disordered and only a first oxygen coordination shell is observed. Indefinite [BiO6-x(OH)x] units (isolated or aggregated forming tiny amorphous clusters) bonded through hydroxyl bridges to the nanoparticle, rather than a well defined Bi2O3 shell, surround the nanoparticle. On the other hand, the XAS study indicates that, in the samples synthesized by thermal decomposition, the Bi atoms are embedded in a longer range ordered structure showing the first and second neighbors.

Ground Based Program for the Physical Analysis of Macromolecular Crystal Growth

NASA Technical Reports Server (NTRS)

Malkin, Alexander J.

1998-01-01

During the past year we have focused on application of in situ Atomic Force Microscopy (AFM) for studies of the growth mechanisms and kinetics of crystallization for different macromolecular systems. Mechanisms of macrostep formation and their decay, which are important in understanding of defect formation, were studied on the surfaces of thaumatin, catalase, canavalin and lysozyme crystals. Experiments revealed that step bunching on crystalline surfaces occurred either due to two- or three-dimensional nucleation on the terraces of vicinal slopes or as a result of uneven step generation by complex dislocation sources. No step bunching arising from interaction of individual steps in the course of the experiment was observed. The molecular structure of the growth steps for thaumatin and lipase crystals were deduced. It was further shown that growth step advance occurs by incorporation of single protein molecules. In singular directions growth steps move by one-dimensional nucleation on step edges followed by lateral growth. One-dimensional nuclei have different sizes, less then a single unit cell, varying for different directions of step movement. There is no roughness due to thermal fluctuations, and each protein molecule which incorporated into the step remained. Growth kinetics for catalase crystals was investigated over wide supersaturation ranges. Strong directional kinetic anisotropy in the tangential step growth rates in different directions was seen. The influence of impurities on growth kinetics and cessation of macromolecular crystals was studied. Thus, for catalase, in addition to pronounced impurity effects on the kinetics of crystallization, we were also able to directly observe adsorption of some impurities. At low supersaturation we repeatedly observed filaments which formed from impurity molecules sedimenting on the surfaces. Similar filaments were observed on the surfaces of thaumatin, canavalin and STMV crystals as well, but the frequency was low compared with catalase crystallization. Cessation of growth of xylanase and lysozyme crystals was also observed and appeared to be a consequence of the formation of dense impurity adsorption layers. Attachment: "An in situ AFM investigation of catalase crystallization", "Atomic force microscopy studies of living cells: visualization of motility, division, aggregation, transformation, and apoptosis", AFM studies on mechanisms of nucleation and growth of macromolecular crystals", and "In situ atomic force microscopy studies of surface morphology, growth kinetics, defect structure and dissolution in macromolecular crystallization".

Microcutting characteristics on the single crystal diamond tool with edge radius using molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Jeong-Du; Moon, Chan-Hong

1995-12-31

Ultraprecision metal cutting (UPMC) technology which makes possible submicrometer form accuracy and manometer roughness is developed to reach the 1nm nominal (undeformed) thickness of cut. At this thickness level, a few of atom`s layers should be considered. In this paper using the Molecuar Dynamics simulation, the phenomena of microcutting with a subnanometer chip thickness, the cutting mechanism for tool edge configuration to consider the sharp edge and round edge tool, the cut material and cutting speed are evaluated. Cutting mechanism of subnanometer depth of cut is evaluated.

Effect of nucleation on instability of step meandering during step-flow growth on vicinal 3C-SiC (0001) surfaces

NASA Astrophysics Data System (ADS)

Li, Yuan; Chen, Xuejiang; Su, Juan

2017-06-01

A three-dimensional kinetic Monte Carlo (KMC) model has been developed to study the step instability caused by nucleation during the step-flow growth of 3C-SiC. In the model, a lattice mesh was established to fix the position of atoms and bond partners based on the crystal lattice of 3C-SiC. The events considered in the model were adsorption and diffusion of adatoms on the terraces, attachment, detachment and interlayer transport of adatoms at the step edges, and nucleation of adatoms. Then the effects of nucleation on the instability of step meandering and the coalescence of both islands and steps were simulated by the model. The results showed that the instability of step meandering caused by nucleation was affected by the growth temperature. And the effects of nucleation on the instability was also analyzed. Moreover, the surface roughness as a function of time for different temperatures was discussed. Finally, a phase diagram was presented to predict in which conditions the effects of nucleation on step meandering become significant and the three different regimes, the step-flow (SF), 2D nucleation (2DN), and 3D layer by layer (3DLBL) were determined.

Vacuum ultraviolet radiation/atomic oxygen synergism in fluorinated ethylene propylene Teflon erosion

NASA Technical Reports Server (NTRS)

Stiegman, A. E.; Brinza, David E.; Laue, Eric G.; Anderson, Mark S.; Liang, Ranty H.

1992-01-01

A micrographic investigation is reported of samples of the fluorinated ethylene propylene (FEP) Teflon thermal-blanketing materials recovered from the Long-Duration Exposure Facility (LDEF) satellite. The samples are taken from the trailing edge and row 8 which correspond to exposures to vacuum UV (VUV) and VUV + atomic O, respectively. Data are taken from SEM and IR-spectra observations, and the LDEF leading-edge FEP shows a high degree of erosion, roughening, and sharp peaks angled in the direction of the flow of atomic O. The trailing edge sample influenced primarily by VUV shows a hard brittle layer and some cracked mosaic patterns. Comparisons to a reference sample suggest that the brittle layer is related to exposure to VUV and is removed by atomic-O impingement. Polymers that are stable to VUV radiation appear to be more stable in terms of atomic oxygen.

Electrical transport across grain boundaries in graphene monolayers on SiC(0 0 0 \\bar{1} )

NASA Astrophysics Data System (ADS)

Zhou, Xiaodong; Ji, Shuai-Hua; Chockalingam, S. P.; Hannon, J. B.; Tromp, R. M.; Heinz, T. F.; Pasupathy, A. N.; Ross, F. M.

2018-07-01

We measure the role of structural defects, including grain boundaries and step edges, in determining the electrical transport characteristics of polycrystalline graphene monolayers synthesized on C-face SiC(0 0 0 ) by thermal decomposition. A combination of multi-probe scanning tunneling microscopy/potentiometry and low-energy electron microscopy allows the transport properties of individual grain boundaries to be correlated with their misorientation and atomic-level structure, without any device fabrication. We find that different types of grain boundary show dramatically different transport properties, and that boundaries can change structure and resistivity along their length. Boundary regions made up of dislocation superlattices separated by continuous graphene exhibit relatively low resistivity which is comparable to the resistivity of the graphene sheet itself. Other grain boundaries display trench structures with a resistivity 1–2 orders of magnitude greater and sufficient to dominate transport through the polycrystalline sheet. We also measure the transport properties of step edges and monolayer-bilayer boundaries on C-face graphene and compare them to Si-face graphene. Such measurements offer a guideline for optimizing graphene growth on SiC to improve its electronic properties.

Simulation of Nanowires on Metal Vicinal Surfaces: Effect of Growth Parameters and Energetic Barriers

NASA Astrophysics Data System (ADS)

Hamouda, Ajmi B. H.; Blel, Sonia; Einstein, T. L.

2012-02-01

Growing one-dimensional metal structures is an important task in the investigation of the electronic and magnetic properties of new devices. We used kinetic Monte-Carlo (kMC) method to simulate the formation of nanowires of several metallic and non-metallic adatoms on Cu and Pt vicinal surfaces. We found that mono-atomic chains form on step-edges due to energetic barriers (the so-called Ehrlich-shwoebel and exchange barriers) on step-edge. Creation of perfect wires is found to depend on growth parameters and binding energies. We measure the filling ratio of nanowires for different chemical species in a wide range of temperature and flux. Perfect wires were obtained at lower deposition rate for all tested adatoms, however we notice different temperature ranges. Our results were compared with experimental ones [Gambardella et al., Surf. Sci.449, 93-103 (2000), PRB 61, 2254-2262, (2000)]. We review the role of impurities in nanostructuring of surfaces [Hamouda et al., Phys. Rev. B 83, 035423, (2011)] and discuss the effect of their energetic barriers on the obtained quality of nanowires. Our work provides experimentalists with optimum growth parameters for the creation of a uniform distribution of wires on surfaces.

Crystal step edges can trap electrons on the surfaces of n-type organic semiconductors.

PubMed

He, Tao; Wu, Yanfei; D'Avino, Gabriele; Schmidt, Elliot; Stolte, Matthias; Cornil, Jérôme; Beljonne, David; Ruden, P Paul; Würthner, Frank; Frisbie, C Daniel

2018-05-30

Understanding relationships between microstructure and electrical transport is an important goal for the materials science of organic semiconductors. Combining high-resolution surface potential mapping by scanning Kelvin probe microscopy (SKPM) with systematic field effect transport measurements, we show that step edges can trap electrons on the surfaces of single crystal organic semiconductors. n-type organic semiconductor crystals exhibiting positive step edge surface potentials display threshold voltages that increase and carrier mobilities that decrease with increasing step density, characteristic of trapping, whereas crystals that do not have positive step edge surface potentials do not have strongly step density dependent transport. A device model and microelectrostatics calculations suggest that trapping can be intrinsic to step edges for crystals of molecules with polar substituents. The results provide a unique example of a specific microstructure-charge trapping relationship and highlight the utility of surface potential imaging in combination with transport measurements as a productive strategy for uncovering microscopic structure-property relationships in organic semiconductors.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jung, Min-Cherl; Zhang, Dongrong; Nikiforov, Gueorgui O.

Ultrathin (<6 nm) polycrystalline films of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-P) are deposited with a two-step spin-coating process. The influence of spin-coating conditions on morphology of the resulting film was examined by atomic force microscopy. Film thickness and RMS surface roughness were in the range of 4.0–6.1 and 0.6–1.1 nm, respectively, except for small holes. Polycrystalline structure was confirmed by grazing incidence x-ray diffraction measurements. Near-edge x-ray absorption fine structure measurements suggested that the plane through aromatic rings of TIPS-P molecules was perpendicular to the substrate surface.

Characterization of local atomic structure in Co/Zn based ZIFs by XAFS

NASA Astrophysics Data System (ADS)

Podkovyrina, Yulia; Butova, Vera; Bulanova, Elena; Budnyk, Andriy; Kremennaya, Maria; Soldatov, Alexander; Lamberti, Carlo

2018-03-01

The local atomic structure in bimetallic Co/Zn zeolitic imidazolate frameworks (ZIFs) was studied using X-ray Absorption Fine Structure (XAFS) spectroscopy and theoretical calculations. The experimental Co K-edge and Zn K-edge XANES (X-ray Absorption Near Edge Structure) spectra of Zn1-xCoxC8H10N4 samples (x = 0.05, 0.25, 0.75) synthesized by microwave synthesis were compared with the data for the ZIF-67 (x=1) and ZIF-8 (x=0). Theoretical XANES spectra for the bimetallic ZIFs were calculated. It was shown that in bimetallic ZIFs the Co and Zn atoms have the similar local environment.

Plasmonic eigenmodes in individual and bow-tie graphene nanotriangles

NASA Astrophysics Data System (ADS)

Wang, Weihua; Christensen, Thomas; Jauho, Antti-Pekka; Thygesen, Kristian S.; Wubs, Martijn; Mortensen, N. Asger

2015-04-01

In classical electrodynamics, nanostructured graphene is commonly modeled by the computationally demanding problem of a three-dimensional conducting film of atomic-scale thickness. Here, we propose an efficient alternative two-dimensional electrostatic approach where all calculation procedures are restricted to the graphene sheet. Furthermore, to explore possible quantum effects, we perform tight-binding calculations, adopting a random-phase approximation. We investigate multiple plasmon modes in 20 nm equilateral triangles of graphene, treating the optical response classically as well as quantum mechanically. Compared to the classical plasmonic spectrum which is ``blind'' to the edge termination, we find that the quantum plasmon frequencies exhibit blueshifts in the case of armchair edge termination of the underlying atomic lattice, while redshifts are found for zigzag edges. Furthermore, we find spectral features in the zigzag case which are associated with electronic edge states not present for armchair termination. Merging pairs of triangles into dimers, plasmon hybridization leads to energy splitting that appears strongest in classical calculations while splitting is lower for armchair edges and even more reduced for zigzag edges. Our various results illustrate a surprising phenomenon: Even 20 nm large graphene structures clearly exhibit quantum plasmonic features due to atomic-scale details in the edge termination.

Electronic structure study of Ce1-xAxO2 (A = Zr & Hf) nanoparticles: NEXAFS and EXAFS investigations.

PubMed

Sharma, Aditya; Varshney, Mayora; Shin, Hyun-Joon; Park, Yong Jun; Kim, Min-Gyu; Ha, Tae-Kyun; Chae, Keun Hwa; Gautam, Sanjeev

2014-10-07

Single phase nanoparticles (NPs) of CeO2, Ce0.5Zr0.5O2, Ce0.5Hf0.5O2 and Ce0.5Hf0.25Zr0.25O2 were successfully synthesized by co-precipitation method at constant pH and temperature. The X-ray diffraction results revealed that the additive atoms did not segregate to form secondary phases but led to grain size variation in the NPs. The 10 Dq values in the near edge X-ray absorption fine structure (NEXAFS) spectra at the O K-edge did not vary in the same way as the average grain size was changed for the doped CeO2 NPs. The deconvolution of Ce M5-edge and detailed analysis of O K pre-edge peak have shown the higher Ce(+3)/(Ce(+3) + Ce(+4)) ratio in the Zr- and Hf-doped samples. The local atomic structure around the Ce, Zr and Hf atoms was investigated using extended X-ray absorption fine structure (EXAFS) spectroscopy at Ce K-edge, Zr K-edge and Hf L3-edge, respectively, and the EXAFS data were fitted with the theoretical calculations. The 4f occupancy, Ce(+3)/(Ce(+3) + Ce(+4)) ratio of Ce ions, coordination number of Ce and Ce-Ce/Ce-O bond distances were sensitive to the additive atoms but not explicitly changed according to the grain size variation in the NPs.

Full-waveform data for building roof step edge localization

NASA Astrophysics Data System (ADS)

Słota, Małgorzata

2015-08-01

Airborne laser scanning data perfectly represent flat or gently sloped areas; to date, however, accurate breakline detection is the main drawback of this technique. This issue becomes particularly important in the case of modeling buildings, where accuracy higher than the footprint size is often required. This article covers several issues related to full-waveform data registered on building step edges. First, the full-waveform data simulator was developed and presented in this paper. Second, this article provides a full description of the changes in echo amplitude, echo width and returned power caused by the presence of edges within the laser footprint. Additionally, two important properties of step edge echoes, peak shift and echo asymmetry, were noted and described. It was shown that these properties lead to incorrect echo positioning along the laser center line and can significantly reduce the edge points' accuracy. For these reasons and because all points are aligned with the center of the beam, regardless of the actual target position within the beam footprint, we can state that step edge points require geometric corrections. This article presents a novel algorithm for the refinement of step edge points. The main distinguishing advantage of the developed algorithm is the fact that none of the additional data, such as emitted signal parameters, beam divergence, approximate edge geometry or scanning settings, are required. The proposed algorithm works only on georeferenced profiles of reflected laser energy. Another major advantage is the simplicity of the calculation, allowing for very efficient data processing. Additionally, the developed method of point correction allows for the accurate determination of points lying on edges and edge point densification. For this reason, fully automatic localization of building roof step edges based on LiDAR full-waveform data with higher accuracy than the size of the lidar footprint is feasible.

On the physics of the pressure and temperature gradients in the edge of tokamak plasmas

NASA Astrophysics Data System (ADS)

Stacey, Weston M.

2018-04-01

An extended plasma fluid theory including atomic physics, radiation, electromagnetic and themodynamic forces, external sources of particles, momentum and energy, and kinetic ion orbit loss is employed to derive theoretical expressions that display the role of the various factors involved in the determination of the pressure and temperature gradients in the edge of tokamak plasmas. Calculations for current experiments are presented to illustrate the magnitudes of various effects including strong radiative and atomic physics edge cooling effects and strong reduction in ion particle and energy fluxes due to ion orbit loss in the plasma edge. An important new insight is the strong relation between rotation and the edge pressure gradient.

Atomic and electronic properties of quasi-one-dimensional MOS2 nanowires

PubMed Central

Seivane, Lucas Fernandez; Barron, Hector; Botti, Silvana; Marques, Miguel Alexandre Lopes; Rubio, Ángel; López-Lozano, Xóchitl

2013-01-01

The structural, electronic and magnetic properties of quasi-one-dimensional MoS2 nanowires, passivated by extra sulfur, have been determined using ab initio density-functional theory. The nanostructures were simulated using several different models based on experimental electron microscopy images. It is found that independently of the geometrical details and the coverage of extra sulfur at the Mo-edge, quasi-one-dimensional metallic states are predominant in all the low-energy model structures despite their reduced dimensionality. These metallic states are localized mainly at the edges. However, the electronic and magnetic character of the NWs does not depend only on the S saturation but also on the symmetry configuration of the S edge atoms. Our results show that for the same S saturation the magnetization can be decreased by increasing the pairing of the S and Mo edge atoms. In spite of the observed pairing of S dimers at the Mo-edge, the nanowires do not experience a Peierls-like metal-insulator transition PMID:25429189

Effect of aluminum on the local structure of silicon in zeolites as studied by Si K edge X-ray absorption near-edge fine structure: spectra simulation with a non-muffin tin atomic background.

PubMed

Bugaev, Lusegen A; Bokhoven, Jeroen A van; Khrapko, Valerii V

2009-04-09

Experimental Si K edge X-ray absorption near-edge fine structure (XANES) of zeolite faujasite, mordenite, and beta are interpreted by means of the FEFF8 code, replacing the theoretical atomic background mu(0) by a background that was extracted from an experimental spectrum. To some extent, this diminished the effect of the inaccuracy introduced by the MT potential and accounted for the intrinsic loss of photoelectrons. The agreement of the theoretical and experimental spectra at energies above the white lines enabled us to identify structural distortion around silicon, which occurs with increasing aluminum content. The Si K edge XANES spectra are very sensitive to slight distortions in the silicon coordination. Placing an aluminum atom on a nearest neighboring T site causes a distortion in the silicon tetrahedron, shortening one of the silicon-oxygen bonds relative to the other three.

Classification Order of Surface-Confined Intermixing at Epitaxial Interface

NASA Astrophysics Data System (ADS)

Michailov, M.

The self-organization phenomena at epitaxial interface hold special attention in contemporary material science. Being relevant to the fundamental physical problem of competing, long-range and short-range atomic interactions in systems with reduced dimensionality, these phenomena have found exacting academic interest. They are also of great technological importance for their ability to bring spontaneous formation of regular nanoscale surface patterns and superlattices with exotic properties. The basic phenomenon involved in this process is surface diffusion. That is the motivation behind the present study which deals with important details of diffusion scenarios that control the fine atomic structure of epitaxial interface. Consisting surface imperfections (terraces, steps, kinks, and vacancies), the interface offers variety of barriers for surface diffusion. Therefore, the adatoms and clusters need a certain critical energy to overcome the corresponding diffusion barriers. In the most general case the critical energies can be attained by variation of the system temperature. Hence, their values define temperature limits of system energy gaps associated with different diffusion scenarios. This systematization imply classification order of surface alloying: blocked, incomplete, and complete. On that background, two diffusion problems, related to the atomic-scale surface morphology, will be discussed. The first problem deals with diffusion of atomic clusters on atomically smooth interface. On flat domains, far from terraces and steps, we analyzed the impact of size, shape, and cluster/substrate lattice misfit on the diffusion behavior of atomic clusters (islands). We found that the lattice constant of small clusters depends on the number N of building atoms at 1 < N ≤ 10. In heteroepitaxy, this effect of variable lattice constant originates from the enhanced charge transfer and the strong influence of the surface potential on cluster atomic arrangement. At constant temperature, the variation of the lattice constant leads to variable misfit which affects the island migration. The cluster/substrate commensurability influences the oscillation behavior of the diffusion coefficient caused by variation in the cluster shape. We discuss the results in a physical model that implies cluster diffusion with size-dependent cluster/substrate misfit. The second problem is devoted to diffusion phenomena in the vicinity of atomic terraces on stepped or vicinal surfaces. Here, we develop a computational model that refines important details of diffusion behavior of adatoms accounting for the energy barriers at specific atomic sites (smooth domains, terraces, and steps) located on the crystal surface. The dynamic competition between energy gained by mixing and substrate strain energy results in diffusion scenario where adatoms form alloyed islands and alloyed stripes in the vicinity of terrace edges. Being in agreement with recent experimental findings, the observed effect of stripe and island alloy formation opens up a way regular surface patterns to be configured at different atomic levels on the crystal surface. The complete surface alloying of the entire interface layer is also briefly discussed with critical analysis and classification of experimental findings and simulation data.

Detection of magnetic circular dichroism in amorphous materials utilizing a single-crystalline overlayer

DOE PAGES

Lin, J.; Zhong, X. Y.; Song, C.; ...

2017-12-27

Physicists are fascinated with topological defects in solid-state materials, because by breaking the translational symmetry they offer emerging properties that are not present in their parental phases. For example, edge dislocations—the 2π phase-winding topological defects—in antiferromagnetic NiO crystals can exhibit ferromagnetic behaviors. Herein, we study how these defects could give rise to exotic topological orders when they interact with a high energy electron beam. To probe this interaction, we formed a coherent electron nanobeam in a scanning transmission electron microscope and recorded the far-field transmitted patterns as the beam steps through the edge dislocation core in [001] NiO. Surprisingly, wemore » found the amplitude patterns of the <020> Bragg disks evolve in a similar manner to the evolution of an annular solar eclipse. Using the ptychographic technique, we recovered the missing phase information in the diffraction plane and revealed the topological phase vortices in the diffracted beams. Through atomic topological defects, the wave function of electrons can be converted from plane wave to electron vortex. This approach provides a new perspective for boosting the collection efficiency of magnetic circular dichroism spectra with high spatial resolution and understanding the relationship between symmetry breaking and exotic property of individual topological defect at atomic level.« less

Detection of magnetic circular dichroism in amorphous materials utilizing a single-crystalline overlayer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, J.; Zhong, X. Y.; Song, C.

Physicists are fascinated with topological defects in solid-state materials, because by breaking the translational symmetry they offer emerging properties that are not present in their parental phases. For example, edge dislocations—the 2π phase-winding topological defects—in antiferromagnetic NiO crystals can exhibit ferromagnetic behaviors. Herein, we study how these defects could give rise to exotic topological orders when they interact with a high energy electron beam. To probe this interaction, we formed a coherent electron nanobeam in a scanning transmission electron microscope and recorded the far-field transmitted patterns as the beam steps through the edge dislocation core in [001] NiO. Surprisingly, wemore » found the amplitude patterns of the <020> Bragg disks evolve in a similar manner to the evolution of an annular solar eclipse. Using the ptychographic technique, we recovered the missing phase information in the diffraction plane and revealed the topological phase vortices in the diffracted beams. Through atomic topological defects, the wave function of electrons can be converted from plane wave to electron vortex. This approach provides a new perspective for boosting the collection efficiency of magnetic circular dichroism spectra with high spatial resolution and understanding the relationship between symmetry breaking and exotic property of individual topological defect at atomic level.« less

Identification of F impurities in F-doped ZnO by synchrotron X-ray absorption near edge structures

NASA Astrophysics Data System (ADS)

Na-Phattalung, Sutassana; Limpijumnong, Sukit; Min, Chul-Hee; Cho, Deok-Yong; Lee, Seung-Ran; Char, Kookrin; Yu, Jaejun

2018-04-01

Synchrotron X-ray absorption near edge structure (XANES) measurements of F K-edge in conjunction with first-principles calculations are used to identify the local structure of the fluorine (F) atom in F-doped ZnO. The ZnO film was grown by pulsed laser deposition with an Nd:YAG laser, and an oxyfluoridation method was used to introduce F ions into the ZnO films. The measured XANES spectrum of the sample was compared against the first-principles XANES calculations based on various models for local atomic structures surrounding F atoms. The observed spectral features are attributed to ZnF2 and FO defects in wurtzite bulk ZnO.

Homoepitaxial and Heteroepitaxial Growth on Step-Free SiC Mesas

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Powell, J. Anthony

2004-01-01

This article describes the initial discovery and development of new approaches to SiC homoepitaxial and heteroepitaxial growth. These approaches are based upon the previously unanticipated ability to effectively supress two-dimensional nucleation of 3C-SiC on large basal plane terraces that form between growth steps when epitaxy is carried out on 4H- and 6H-SiC nearly on-axis substrates. After subdividing the growth surface into mesa regions, pure stepflow homoeptixay with no terrace nucleation was then used to grow all existing surface steps off the edges of screw-dislocation-free mesas, leaving behind perfectly on-axis (0001) basal plane mesa surfaces completely free of atomic-scale steps. Step-free mesa surfaces as large as 0.4 mm x 0.4 mm were experimentally realized, with the yield and size of step-free mesas being initally limited by substrate screw dislocations. Continued epitaxial growth following step-free surface formation leads to the formation of thin lateral cantilevers that extend the step-free surface area from the top edge of the mesa sidewalls. By selecting a proper pre-growth mesa shape and crystallographic orientation, the rate of cantilever growth can be greatly enhanced in a web growth process that has been used to (1) enlarge step-free surface areas and (2) overgrow and laterally relocate micropipes and screw dislocations. A new growth process, named step-free surface heteroepitaxy, has been developed to achieve 3C-SiC films on 4H- and 6H-SiC substrate mesas completely free of double positioning boundary and stacking fault defects. The process is based upon the controlled terrace nucleation and lateral expansion of a single island of 3C-SiC across a step-free mesa surface. Experimental results indicate that substrateepilayer lattice mismatch is at least partially relieved parallel to the interface without dislocations that undesirably thread through the thickness of the epilayer. These results should enable realization of improved SiC homojunction and heterojunction devices. In addition, these experiments offer important insights into the nature of polytypism during SiC crystal growth.

The influence of voxel size on atom probe tomography data.

PubMed

Torres, K L; Daniil, M; Willard, M A; Thompson, G B

2011-05-01

A methodology for determining the optimal voxel size for phase thresholding in nanostructured materials was developed using an atom simulator and a model system of a fixed two-phase composition and volume fraction. The voxel size range was banded by the atom count within each voxel. Some voxel edge lengths were found to be too large, resulting in an averaging of compositional fluctuations; others were too small with concomitant decreases in the signal-to-noise ratio for phase identification. The simulated methodology was then applied to the more complex experimentally determined data set collected from a (Co(0.95)Fe(0.05))(88)Zr(6)Hf(1)B(4)Cu(1) two-phase nanocomposite alloy to validate the approach. In this alloy, Zr and Hf segregated to an intergranular amorphous phase while Fe preferentially segregated to a crystalline phase during the isothermal annealing step that promoted primary crystallization. The atom probe data analysis of the volume fraction was compared to transmission electron microscopy (TEM) dark-field imaging analysis and a lever rule analysis of the volume fraction within the amorphous and crystalline phases of the ribbon. Copyright © 2011 Elsevier B.V. All rights reserved.

NANOELECTRONICS. Epitaxial growth of a monolayer WSe2-MoS2 lateral p-n junction with an atomically sharp interface.

PubMed

Li, Ming-Yang; Shi, Yumeng; Cheng, Chia-Chin; Lu, Li-Syuan; Lin, Yung-Chang; Tang, Hao-Lin; Tsai, Meng-Lin; Chu, Chih-Wei; Wei, Kung-Hwa; He, Jr-Hau; Chang, Wen-Hao; Suenaga, Kazu; Li, Lain-Jong

2015-07-31

Two-dimensional transition metal dichalcogenides (TMDCs) such as molybdenum sulfide MoS2 and tungsten sulfide WSe2 have potential applications in electronics because they exhibit high on-off current ratios and distinctive electro-optical properties. Spatially connected TMDC lateral heterojunctions are key components for constructing monolayer p-n rectifying diodes, light-emitting diodes, photovoltaic devices, and bipolar junction transistors. However, such structures are not readily prepared via the layer-stacking techniques, and direct growth favors the thermodynamically preferred TMDC alloys. We report the two-step epitaxial growth of lateral WSe2-MoS2 heterojunction, where the edge of WSe2 induces the epitaxial MoS2 growth despite a large lattice mismatch. The epitaxial growth process offers a controllable method to obtain lateral heterojunction with an atomically sharp interface. Copyright © 2015, American Association for the Advancement of Science.

Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles

DOE PAGES

James, Trevor E.; Hemmingson, Stephanie L.; Campbell, Charles T.

2015-08-14

It is known that many catalysts consist of late transition metal nanoparticles dispersed across oxide supports. The chemical potential of the metal atoms in these particles correlate with their catalytic activity and long-term thermal stability. This chemical potential versus particle size across the full size range between the single isolated atom and bulklike limits is reported here for the first time for any metal on any oxide. The chemical potential of Cu atoms on CeO 2(111) surfaces, determined by single crystal adsorption calorimetry of gaseous Cu atoms onto slightly reduced CeO 2(111) at 100 and 300 K is shown tomore » decrease dramatically with increasing Cu cluster size. The Cu chemical potential is ~110 kJ/mol higher for isolated Cu adatoms on stoichometric terrace sites than for Cu in nanoparticles exceeding 2.5 nm diameter, where it reaches the bulk Cu(solid) limit. In Cu dimers, Cu’s chemical potential is ~57 kJ/mol lower at step edges than on stoichiometric terrace sites. Since Cu avoids oxygen vacancies, these monomer and dimer results are not strongly influenced by the 2.5% oxygen vacancies present on this CeO 2 surface and are thus considered representative of stoichiometric CeO 2(111) surfaces.« less

Dynamic Tunneling Junctions at the Atomic Intersection of Two Twisted Graphene Edges.

PubMed

Bellunato, Amedeo; Vrbica, Sasha D; Sabater, Carlos; de Vos, Erik W; Fermin, Remko; Kanneworff, Kirsten N; Galli, Federica; van Ruitenbeek, Jan M; Schneider, Grégory F

2018-04-11

The investigation of the transport properties of single molecules by flowing tunneling currents across extremely narrow gaps is relevant for challenges as diverse as the development of molecular electronics and sequencing of DNA. The achievement of well-defined electrode architectures remains a technical challenge, especially due to the necessity of high precision fabrication processes and the chemical instability of most bulk metals. Here, we illustrate a continuously adjustable tunneling junction between the edges of two twisted graphene sheets. The unique property of the graphene electrodes is that the sheets are rigidly supported all the way to the atomic edge. By analyzing the tunneling current characteristics, we also demonstrate that the spacing across the gap junction can be controllably adjusted. Finally, we demonstrate the transition from the tunneling regime to contact and the formation of an atomic-sized junction between the two edges of graphene.

Temperature and radiation effects at the fluorine K-edge in LiF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwartz, Craig P.; Ponce, Francisco; Friedrich, Stephan

Here, the fluorine K-edge of LiF is studied both experimentally and theoretically as a function of temperature. Instantaneous thermal fluctuations in atomic positions are shown in molecular dynamics simulations to increase in amplitude from 0.029 to 0.064 nm in the temperature range from 40 to 298 K. This is sufficient to cause instantaneous deviations from local octahedral atomic symmetry in this rock-salt crystal, resulting in altered electronic structure. The lowered symmetry of the lowest core-excited states of fluorine atoms is evident in X-ray absorption spectra at the F K-edge. In addition, sufficient radiation exposure produces a new X-ray absorption peak,more » below the F K-edge of LiF, which is assigned to defects in LiF based on both calculations and comparison to previous experiments.« less

Temperature and radiation effects at the fluorine K-edge in LiF

DOE PAGES

Schwartz, Craig P.; Ponce, Francisco; Friedrich, Stephan; ...

2017-05-30

Here, the fluorine K-edge of LiF is studied both experimentally and theoretically as a function of temperature. Instantaneous thermal fluctuations in atomic positions are shown in molecular dynamics simulations to increase in amplitude from 0.029 to 0.064 nm in the temperature range from 40 to 298 K. This is sufficient to cause instantaneous deviations from local octahedral atomic symmetry in this rock-salt crystal, resulting in altered electronic structure. The lowered symmetry of the lowest core-excited states of fluorine atoms is evident in X-ray absorption spectra at the F K-edge. In addition, sufficient radiation exposure produces a new X-ray absorption peak,more » below the F K-edge of LiF, which is assigned to defects in LiF based on both calculations and comparison to previous experiments.« less

Atomically precise edge chlorination of nanographenes and its application in graphene nanoribbons

PubMed Central

Tan, Yuan-Zhi; Yang, Bo; Parvez, Khaled; Narita, Akimitsu; Osella, Silvio; Beljonne, David; Feng, Xinliang; Müllen, Klaus

2013-01-01

Chemical functionalization is one of the most powerful and widely used strategies to control the properties of nanomaterials, particularly in the field of graphene. However, the ill-defined structure of the present functionalized graphene inhibits atomically precise structural characterization and structure-correlated property modulation. Here we present a general edge chlorination protocol for atomically precise functionalization of nanographenes at different scales from 1.2 to 3.4 nm and its application in graphene nanoribbons. The well-defined edge chlorination is unambiguously confirmed by X-ray single-crystal analysis, which also discloses the characteristic non-planar molecular shape and detailed bond lengths of chlorinated nanographenes. Chlorinated nanographenes and graphene nanoribbons manifest enhanced solution processability associated with decreases in the optical band gap and frontier molecular orbital energy levels, exemplifying the structure-correlated property modulation by precise edge chlorination. PMID:24212200

Dynamic Tunneling Junctions at the Atomic Intersection of Two Twisted Graphene Edges

PubMed Central

2018-01-01

The investigation of the transport properties of single molecules by flowing tunneling currents across extremely narrow gaps is relevant for challenges as diverse as the development of molecular electronics and sequencing of DNA. The achievement of well-defined electrode architectures remains a technical challenge, especially due to the necessity of high precision fabrication processes and the chemical instability of most bulk metals. Here, we illustrate a continuously adjustable tunneling junction between the edges of two twisted graphene sheets. The unique property of the graphene electrodes is that the sheets are rigidly supported all the way to the atomic edge. By analyzing the tunneling current characteristics, we also demonstrate that the spacing across the gap junction can be controllably adjusted. Finally, we demonstrate the transition from the tunneling regime to contact and the formation of an atomic-sized junction between the two edges of graphene. PMID:29513997

Sulfur K-edge extended X-ray absorption fine structure spectroscopy of homoleptic thiolato complexes with Zn(II) and Cd(II).

PubMed

Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Fujita, Mitsuharu; Ohashi, Tetuya; Amir, Nagina; Miyashita, Yoshitaro; Aika, Ken-Ichi; Izumi, Yasuo; Okamoto, Ken-Ichi

2006-02-01

The sulfur K-edge extended X-ray absorption fine structure (EXAFS) spectroscopy is applied to homoleptic thiolato complexes with Zn(II) and Cd(II), (Et(4)N)[Zn(SAd)(3)] (1), (Et(4)N)(2)[{Zn(ScHex)(2)}(2)(mu-ScHex)(2)] (2), (Et(4)N)(2)[{Cd(ScHex)(2)}(2)(mu-ScHex)(2)] (3), (Et(4)N)(2)[{Cd(ScHex)}(4)(mu-ScHex)(6)] (4), [Zn(mu-SAd)(2)](n) (5), and [Cd(mu-SAd)(2)](n) (6) (HSAd=1-adamantanethiol, HScHex=cyclohexanethiol). The EXAFS results are consistent with the X-ray crystal data of 1-4. The structures of 5 and 6, which have not been determined by X-ray crystallography, are proposed to be polynuclear structures on the basis of the sulfur K-edge EXAFS, far-IR spectra, and elemental analysis. Clear evidences of the S...S interactions (between bridging atoms or neighboring sulfur atoms) and the S...C(far) interactions (in which C(far) atom is next to carbon atom directly bonded to sulfur atom) were observed in the EXAFS data for all complexes and thus lead to the reliable determination of the structures of 5 and 6 in combination with conventional zinc K-edge EXAFS analysis for 5. This new methodology, sulfur K-edge EXAFS, could be applied for the structural determination of in vivo metalloproteins as well as inorganic compounds.

Reaction limited aggregation in surfactant-mediated epitaxy

NASA Astrophysics Data System (ADS)

Wu, Jing; Liu, Bang-Gui; Zhang, Zhenyu; Wang, E. G.

2000-05-01

A theoretical model for reaction limited aggregation (RLA) is introduced to study the effect of a monolayer of surfactant on the formation of two-dimensional islands in heteroepitaxial and homoepitaxial growth. In this model the basic atomic processes are considered as follows. A stable island consists of the adatoms that have exchanged positions with the surfactant atoms beneath them. Movable active adatoms may (a) diffuse on the surfactant terrace, (b) exchange positions with the surfactant atoms beneath them and become island seeds (seed exchange), or (c) stick to stable islands and become stuck but still active adatoms. The rate-limiting step for the formation of a stable island is the seed exchange. Furthermore, a stuck but still active adatom must overcome a sizable potential-energy barrier to exchange positions with the surfactant atom beneath it and become a member of the stable island (aided exchange). The seed exchange process can occur with an adatom or collectively with an addimer. In the case of dimer exchange, the diffusing adatoms on the surfactant terrace can meet and (after exchanging) form stable dimers, which can then become island seeds. Systematic kinetic Monte Carlo simulations and rate-equation analysis of the model are carried out. The key finding of these simulations is that a counterintuitive fractal-to-compact island shape transition can be induced either by increasing deposition flux or by decreasing growth temperature. This major qualitative conclusion is valid for both the monomer and the dimer seed exchanges and for two different substrate lattices (square and triangular, respectively), although there are some quantitative differences in the flux and temperature dependence of the island density. The shape transition observed is contrary to the prediction of the classic diffusion-limited aggregation (DLA) theory, but in excellent qualitative agreement with recent experiments. In rationalizing the main finding, it is crucial to realize that the adatoms stuck to a stable island edge are still active and are surrounded by the surfactant atoms. Therefore, these stuck atoms cannot capture incoming adatoms before they join the island through aided exchange. As a result, an incoming adatom must on average hit the island many times before it finally finds a free edge site to stick to. This search is effectively equivalent to edge diffusion in DLA theory. The stuck adatoms thus act as shields which prevent other mobile adatoms from sticking to the stable islands. This shielding effect, determined by the aided exchange barrier and the density of the mobile adatoms, plays an essential role in inducing the above shape transition in surfactant-mediated epitaxial growth.

Site-specific incorporation of uranyl carbonate species at the calcite surface

NASA Astrophysics Data System (ADS)

Reeder, Richard J.; Elzinga, Evert J.; Tait, C. Drew; Rector, K. D.; Donohoe, Robert J.; Morris, David E.

2004-12-01

Spatially resolved luminescence spectra from U(VI) co-precipitated at the (101¯4) growth surface of synthetic calcite single crystals confirm heterogeneous incorporation corresponding to the distribution of structurally non-equivalent steps composing the vicinal surfaces of spiral growth hillocks. Spectral structure from U(VI) luminescence at the "-" vicinal regions and featureless, weak luminescence at the "+" vicinal regions are consistent with previously reported observations of enrichment at the former sites during calcite growth. Luminescence spectra differ between the non-equivalent regions of the crystal, with the spectral features from the "-" vicinal region corresponding to those observed in bulk calcite samples. Subtle spectral shifts are observed from U(VI) co-precipitated with microcrystalline calcite synthesized by a different method, and all of the U(VI)-calcite sample spectra differ significantly from that of U(VI) co-precipitated with aragonite. The step-selective incorporation of U(VI) can be explained by a proposed model in which the allowed orientation for adsorption of the dominant calcium uranyl triscarbonate species is controlled by the atomic arrangement at step edges. Differences in the tilt angles of carbonate groups between non-equivalent growth steps favor adsorption of the calcium uranyl triscarbonate species at "-" steps, as observed in experiments.

Big data in reciprocal space: Sliding fast Fourier transforms for determining periodicity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vasudevan, Rama K., E-mail: rvv@ornl.gov; Belianinov, Alex; Baddorf, Arthur P.

Significant advances in atomically resolved imaging of crystals and surfaces have occurred in the last decade allowing unprecedented insight into local crystal structures and periodicity. Yet, the analysis of the long-range periodicity from the local imaging data, critical to correlation of functional properties and chemistry to the local crystallography, remains a challenge. Here, we introduce a Sliding Fast Fourier Transform (FFT) filter to analyze atomically resolved images of in-situ grown La{sub 5/8}Ca{sub 3/8}MnO{sub 3} (LCMO) films. We demonstrate the ability of sliding FFT algorithm to differentiate two sub-lattices, resulting from a mixed-terminated surface. Principal Component Analysis and Independent Component Analysismore » of the Sliding FFT dataset reveal the distinct changes in crystallography, step edges, and boundaries between the multiple sub-lattices. The implications for the LCMO system are discussed. The method is universal for images with any periodicity, and is especially amenable to atomically resolved probe and electron-microscopy data for rapid identification of the sub-lattices present.« less

Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials.

PubMed

Qi, Xuejun; Song, Wenwu; Shi, Jianwei

2017-01-01

Density functional theory was used to study the effects of different types of oxygen-containing functional groups on the adsorption of oxygen molecules and single active oxygen atoms on carbonaceous materials. During gasification or combustion reactions of carbonaceous materials, oxygen-containing functional groups such as hydroxyl(-OH), carbonyl(-CO), quinone(-O), and carboxyl(-COOH) are often present on the edge of graphite and can affect graphite's chemical properties. When oxygen-containing functional groups appear on a graphite surface, the oxygen molecules are strongly adsorbed onto the surface to form a four-member ring structure. At the same time, the O-O bond is greatly weakened and easily broken. The adsorption energy value indicates that the adsorption of oxygen molecules changes from physisorption to chemisorption for oxygen-containing functional groups on the edge of a graphite surface. In addition, our results indicate that the adsorption energy depends on the type of oxygen-containing functional group. When a single active oxygen atom is adsorbed on the bridge site of graphite, it gives rise to a stable epoxy structure. Epoxy can cause deformation of the graphite lattice due to the transition of graphite from sp2 to sp3 after the addition of an oxygen atom. For quinone group on the edge of graphite, oxygen atoms react with carbon atoms to form the precursor of CO2. Similarly, the single active oxygen atoms of carbonyl groups can interact with edge carbon atoms to form the precursor of CO2. The results show that oxygen-containing functional groups on graphite surfaces enhance the activity of graphite, which promotes adsorption on the graphite surface.

Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials

PubMed Central

Song, Wenwu; Shi, Jianwei

2017-01-01

Density functional theory was used to study the effects of different types of oxygen-containing functional groups on the adsorption of oxygen molecules and single active oxygen atoms on carbonaceous materials. During gasification or combustion reactions of carbonaceous materials, oxygen-containing functional groups such as hydroxyl(-OH), carbonyl(-CO), quinone(-O), and carboxyl(-COOH) are often present on the edge of graphite and can affect graphite’s chemical properties. When oxygen-containing functional groups appear on a graphite surface, the oxygen molecules are strongly adsorbed onto the surface to form a four-member ring structure. At the same time, the O-O bond is greatly weakened and easily broken. The adsorption energy value indicates that the adsorption of oxygen molecules changes from physisorption to chemisorption for oxygen-containing functional groups on the edge of a graphite surface. In addition, our results indicate that the adsorption energy depends on the type of oxygen-containing functional group. When a single active oxygen atom is adsorbed on the bridge site of graphite, it gives rise to a stable epoxy structure. Epoxy can cause deformation of the graphite lattice due to the transition of graphite from sp2 to sp3 after the addition of an oxygen atom. For quinone group on the edge of graphite, oxygen atoms react with carbon atoms to form the precursor of CO2. Similarly, the single active oxygen atoms of carbonyl groups can interact with edge carbon atoms to form the precursor of CO2. The results show that oxygen-containing functional groups on graphite surfaces enhance the activity of graphite, which promotes adsorption on the graphite surface. PMID:28301544

How kinetics drives the two- to three-dimensional transition in semiconductor strained heterostructures: The case of InAs/GaAs(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arciprete, F.; Placidi, E.; Sessi, V.

2006-07-24

The two- to three-dimensional growth mode transition in the InAs/GaAs(001) heterostructure has been investigated by means of atomic force microscopy. The kinetics of the density of three-dimensional islands indicates two transition onsets at 1.45 and 1.59 ML of InAs coverage, corresponding to two separate families, small and large dots. According to the scaling analysis and volume measurements, the transition between the two families of quantum dots and the explosive nucleation of the large ones is triggered by the erosion of the step edges.

Atomic Oxygen Durability of Second Surface Silver Microsheet Glass Concentrators

NASA Technical Reports Server (NTRS)

deGroh, Kim K.; Jaworske, Donald A.; Smith, Daniela C.; Mroz, Thaddeus S.

1996-01-01

Second surface silver microsheet glass concentrators are being developed for potential use in future solar dynamic space power systems. Traditional concentrators are aluminum honeycomb sandwich composites with either aluminum or graphite epoxy face sheets, where a reflective aluminum layer is deposited onto an organic leveling layer on the face sheet. To protect the underlying layers, a SiO2 layer is applied on top of the aluminum reflective layer. These concentrators may be vulnerable to atomic oxygen degradation due to possible atomic oxygen attack of the organic layers at defect sites in the protective and reflective coatings. A second surface microsheet glass concentrator would be inherently more atomic oxygen durable than these first surface concentrators. In addition, a second surface microsheet glass concentrator design provides a smooth optical surface and allows for silver to be used as a reflective layer, which would improve the reflectivity of the concentrator and the performance of the system. A potential threat to the performance of second surface microsheet glass concentrators is atomic oxygen attack of the underlying silver at seams and edges or at micrometeoroid and debris (MMD) impacts sites. Second surface silver microsheet glass concentrator samples were fabricated and tested for atomic oxygen durability. The samples were iteratively exposed to an atomic oxygen environment in a plasma asher. Samples were evaluated for potential degradation at fabrication seams, simulated MMD impact sites, and edges. Optical microscopy was used to evaluate atomic oxygen degradation. Reflectance was obtained for an impacted sample prior to and after atomic oxygen exposure. After an initial atomic oxygen exposure to an effective fluence of approx. 1 x 10(exp 21) atoms/cm(exp 2), oxidation of the silver at defect sites and edges was observed. Exposure to an additional approx. 1 x 10(exp 21) atoms/cm(exp 2) caused no observed increase in oxidation. Oxidation at an impact site caused negligible changes in reflectance. In all cases oxidation was found to be confined to the vicinity of the seams, impact sites, edges or defect sites. Asher to in-space atomic oxygen correlation issues will be addressed.

When is visual information used to control locomotion when descending a kerb?

PubMed

Buckley, John G; Timmis, Matthew A; Scally, Andy J; Elliott, David B

2011-04-18

Descending kerbs during locomotion involves the regulation of appropriate foot placement before the kerb-edge and foot clearance over it. It also involves the modulation of gait output to ensure the body-mass is safely and smoothly lowered to the new level. Previous research has shown that vision is used in such adaptive gait tasks for feedforward planning, with vision from the lower visual field (lvf) used for online updating. The present study determined when lvf information is used to control/update locomotion when stepping from a kerb. 12 young adults stepped down a kerb during ongoing gait. Force sensitive resistors (attached to participants' feet) interfaced with an high-speed PDLC 'smart glass' sheet, allowed the lvf to be unpredictably occluded at either heel-contact of the penultimate or final step before the kerb-edge up to contact with the lower level. Analysis focussed on determining changes in foot placement distance before the kerb-edge, clearance over it, and in kinematic measures of the step down. Lvf occlusion from the instant of final step contact had no significant effect on any dependant variable (p>0.09). Occlusion of the lvf from the instant of penultimate step contact had a significant effect on foot clearance and on several kinematic measures, with findings consistent with participants becoming uncertain regarding relative horizontal location of the kerb-edge. These findings suggest concurrent feedback of the lower limb, kerb-edge, and/or floor area immediately in front/below the kerb is not used when stepping from a kerb during ongoing gait. Instead heel-clearance and pre-landing-kinematic parameters are determined/planned using lvf information acquired in the penultimate step during the approach to the kerb-edge, with information related to foot placement before the kerb-edge being the most salient.

Simultaneous multielement atomic absorption spectrometry with graphite furnace atomization

NASA Astrophysics Data System (ADS)

Harnly, James M.; Miller-Ihli, Nancy J.; O'Haver, Thomas C.

The extended analytical range capability of a simultaneous multielement atomic absorption continuum source spectrometer (SIMAAC) was tested for furnace atomization with respect to the signal measurement mode (peak height and area), the atomization mode (from the wall or from a platform), and the temperature program mode (stepped or ramped atomization). These parameters were evaluated with respect to the shapes of the analytical curves, the detection limits, carry-over contamination and accuracy. Peak area measurements gave more linear calibration curves. Methods for slowing the atomization step heating rate, the use of a ramped temperature program or a platform, produced similar calibration curves and longer linear ranges than atomization with a stepped temperature program. Peak height detection limits were best using stepped atomization from the wall. Peak area detection limits for all atomization modes were similar. Carry-over contamination was worse for peak area than peak height, worse for ramped atomization than stepped atomization, and worse for atomization from a platform than from the wall. Accurate determinations (100 ± 12% for Ca, Cu, Fe, Mn, and Zn in National Bureau of Standards' Standard Reference Materials Bovine Liver 1577 and Rice Flour 1568 were obtained using peak area measurements with ramped atomization from the wall and stepped atomization from a platform. Only stepped atomization from a platform gave accurate recoveries for K. Accurate recoveries, 100 ± 10%, with precisions ranging from 1 to 36 % (standard deviation), were obtained for the determination of Al, Co, Cr, Fe, Mn, Mo, Ni. Pb, V and Zn in Acidified Waters (NBS SRM 1643 and 1643a) using stepped atomization from a platform.

Sensitivity of indentation testing to step-off edges and interface integrity in cartilage repair.

PubMed

Bae, Won C; Law, Amanda W; Amiel, David; Sah, Robert L

2004-03-01

Step-off edges and tissue interfaces are prevalent in cartilage injury such as after intra-articular fracture and reduction, and in focal defects and surgical repair procedures such as osteochondral graft implantation. It would be useful to assess the function of injured or donor tissues near such step-off edges and the extent of integration at material interfaces. The objective of this study was to determine if indentation testing is sensitive to the presence of step-off edges and the integrity of material interfaces, in both in vitro simulated repair samples of bovine cartilage defect filled with fibrin matrix, and in vivo biological repair samples from a goat animal model. Indentation stiffness decreased at locations approaching a step-off edge, a lacerated interface, or an integrated interface in which the distal tissue was relatively soft. The indentation stiffness increased or remained constant when the site of indentation approached an integrated interface in which the distal tissue was relatively stiff or similar in stiffness to the tissue being tested. These results indicate that indentation testing is sensitive to step-off edges and interface integrity, and may be useful for assessing cartilage injury and for following the progression of tissue integration after surgical treatments.

Atomic resolution chemical bond analysis of oxygen in La2CuO4

NASA Astrophysics Data System (ADS)

Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

2013-08-01

The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

Quantized edge modes in atomic-scale point contacts in graphene

NASA Astrophysics Data System (ADS)

Kinikar, Amogh; Phanindra Sai, T.; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K.; Krishnamurthy, H. R.; Jain, Manish; Shenoy, Vijay B.; Ghosh, Arindam

2017-07-01

The zigzag edges of single- or few-layer graphene are perfect one-dimensional conductors owing to a set of gapless states that are topologically protected against backscattering. Direct experimental evidence of these states has been limited so far to their local thermodynamic and magnetic properties, determined by the competing effects of edge topology and electron-electron interaction. However, experimental signatures of edge-bound electrical conduction have remained elusive, primarily due to the lack of graphitic nanostructures with low structural and/or chemical edge disorder. Here, we report the experimental detection of edge-mode electrical transport in suspended atomic-scale constrictions of single and multilayer graphene created during nanomechanical exfoliation of highly oriented pyrolytic graphite. The edge-mode transport leads to the observed quantization of conductance close to multiples of G0 = 2e2/h. At the same time, conductance plateaux at G0/2 and a split zero-bias anomaly in non-equilibrium transport suggest conduction via spin-polarized states in the presence of an electron-electron interaction.

One dimensional metallic edges in atomically thin WSe2 induced by air exposure

NASA Astrophysics Data System (ADS)

Addou, Rafik; Smyth, Christopher M.; Noh, Ji-Young; Lin, Yu-Chuan; Pan, Yi; Eichfeld, Sarah M.; Fölsch, Stefan; Robinson, Joshua A.; Cho, Kyeongjae; Feenstra, Randall M.; Wallace, Robert M.

2018-04-01

Transition metal dichalcogenides are a unique class of layered two-dimensional (2D) crystals with extensive promising applications. Tuning the electronic properties of low-dimensional materials is vital for engineering new functionalities. Surface oxidation is of particular interest because it is a relatively simple method of functionalization. By means of scanning probe microscopy and x-ray photoelectron spectroscopy, we report the observation of metallic edges in atomically thin WSe2 monolayers grown by chemical vapor deposition on epitaxial graphene. Scanning tunneling microscopy shows structural details of WSe2 edges and scanning tunneling spectroscopy reveals the metallic nature of the oxidized edges. Photoemission demonstrates that the formation of metallic sub-stoichiometric tungsten oxide (WO2.7) is responsible for the high conductivity measured along the edges. Ab initio calculations validate the susceptibility of WSe2 nanoribbon edges to oxidation. The zigzag terminated edge exhibits metallic behavior prior the air-exposure and remains metallic after oxidation. Comprehending and exploiting this property opens a new opportunity for application in advanced electronic devices.

Quantized edge modes in atomic-scale point contacts in graphene.

PubMed

Kinikar, Amogh; Phanindra Sai, T; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K; Krishnamurthy, H R; Jain, Manish; Shenoy, Vijay B; Ghosh, Arindam

2017-07-01

The zigzag edges of single- or few-layer graphene are perfect one-dimensional conductors owing to a set of gapless states that are topologically protected against backscattering. Direct experimental evidence of these states has been limited so far to their local thermodynamic and magnetic properties, determined by the competing effects of edge topology and electron-electron interaction. However, experimental signatures of edge-bound electrical conduction have remained elusive, primarily due to the lack of graphitic nanostructures with low structural and/or chemical edge disorder. Here, we report the experimental detection of edge-mode electrical transport in suspended atomic-scale constrictions of single and multilayer graphene created during nanomechanical exfoliation of highly oriented pyrolytic graphite. The edge-mode transport leads to the observed quantization of conductance close to multiples of G 0  = 2e 2 /h. At the same time, conductance plateaux at G 0 /2 and a split zero-bias anomaly in non-equilibrium transport suggest conduction via spin-polarized states in the presence of an electron-electron interaction.

Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus.

PubMed

Kong, Xiang-Peng; Shen, Xiaomei; Jang, Joonkyung; Gao, Xingfa

2018-03-01

The electronic and optical properties of black phosphorus (black-P) are significantly modulated by fabricating the edges of this two-dimensional material. Electron lone pairs (ELPs) are ubiquitous in black-P, but their role in creating the edge effects of black-P is poorly understood. Using first-principle calculations, we report ELPs of black-P experience severe Coulomb repulsion and play a central role in creating the edge effects of black-P. We discover the outermost P atoms of the zigzag edges of black-PQDs are free of the Coulomb repulsion, but the P atoms of the armchair edges do experience the Coulomb repulsion. The Coulomb repulsion serves as a new chemical driving force to make electron donor-acceptor bonds with chemical groups bearing vacant orbitals. Our results provide insights into the mechanism responsible for the peculiar edge effects of black-P and highlight the opportunity to use the ELPs of black-P for their damage-free surface functionalization.

Electron-intramolecular-vibration interactions in positively charged phenanthrene-edge-type hydrocarbons

NASA Astrophysics Data System (ADS)

Kato, Takashi; Yamabe, Tokio

2004-02-01

Electron-phonon interactions in positively charged phenanthrene-edge-type hydrocarbons such as phenanthrene, chrysene, and picene are studied. The C-C stretching modes around 1500 cm-1 and the low-frequency modes around 500 cm-1 strongly couple to the highest occupied molecular orbitals (HOMO) in phenanthrene-edge-type hydrocarbons. The total electron-phonon coupling constants for the monocations (lHOMO) of 0.251, 0.135, and 0.149 eV for phenanthrene, chrysene, and picene, respectively, are estimated to be larger than those of 0.130, 0.107, and 0.094 eV for anthracene, tetracene, and pentacene, respectively. The phase patterns difference between the HOMO localized on carbon atoms which are located at the molecular edge in acene-edge-type hydrocarbons and the delocalized HOMO in phenanthrene-edge-type hydrocarbons is the main reason for the result. Strengths of orbital interactions between two neighboring carbon atoms in the HOMO become weaker with an increase in molecular size because the electron density on each carbon atom in the HOMO becomes smaller with an increase in molecular size in phenanthrene-edge-type hydrocarbons. On the other hand, the frontier orbitals of acene-edge-type hydrocarbons have somewhat nonbonding characters and thus cannot strongly couple to the totally symmetric vibrational modes compared with the frontier orbitals of phenanthrene-edge-type hydrocarbons. This is the reason why the lHOMO value for phenanthrene-edge-type hydrocarbons decreases with an increase in molecular size more significantly than that for acene-edge-type hydrocarbons, and the reason why the lHOMO value for polyphenanthrene with C2v geometry (0.033 eV) is estimated to be similar to that for polyacene (0.036 eV). The reorganization energies between the neutral molecules and the corresponding monocations for phenanthrene-edge-type hydrocarbons with large molecular size are estimated to be larger than those for acene-edge-type hydrocarbons with large molecular size.

Electronic distributions within protein phenylalanine aromatic rings are reflected by the three-dimensional oxygen atom environments.

PubMed Central

Thomas, K A; Smith, G M; Thomas, T B; Feldmann, R J

1982-01-01

The atomic environments of 170 phenylalanine-residue aromatic rings from 28 protein crystal structures are transformed into a common orientation and combined to calculate an average three-dimensional environment. The spatial distribution of atom types in this environment reveals a preferred interaction between oxygen atoms and the edge of the planar aromatic rings. From the difference in frequency of interaction of oxygen atoms with the edge and the top of the ring, an apparent net free energy difference of interaction favoring the edge of the ring is estimated to be about -1 kcal/mol (1 cal = 4.184 J). Ab initio quantum mechanical calculations, performed on a model consisting of benzene and formamide, indicate that the observed geometry is stabilized by a favorable enthalpic interaction. Although benzene rings are considered to be nonpolar, the electron distribution is a complex multipole with no net dipole moment. The observed interaction orientation frequencies demonstrate that these multipolar electron distributions, when occurring at the short distances encountered in densely packed protein molecules, are significant determinants of internal packing geometries. PMID:6956896

Si K EDGE STRUCTURE AND VARIABILITY IN GALACTIC X-RAY BINARIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, Norbert S.; Corrales, Lia; Canizares, Claude R.

2016-08-10

We survey the Si K edge structure in various absorbed Galactic low-mass X-ray binaries (LMXBs) to study states of silicon in the inter- and circum-stellar medium. The bulk of these LMXBs lie toward the Galactic bulge region and all have column densities above 10{sup 22} cm{sup −2}. The observations were performed using the Chandra High Energy Transmission Grating Spectrometer. The Si K edge in all sources appears at an energy value of 1844 ± 0.001 eV. The edge exhibits significant substructure that can be described by a near edge absorption feature at 1849 ± 0.002 eV and a far edgemore » absorption feature at 1865 ± 0.002 eV. Both of these absorption features appear variable with equivalent widths up to several mÅ. We can describe the edge structure using several components: multiple edge functions, near edge absorption excesses from silicates in dust form, signatures from X-ray scattering optical depths, and a variable warm absorber from ionized atomic silicon. The measured optical depths of the edges indicate much higher values than expected from atomic silicon cross sections and interstellar medium abundances, and they appear consistent with predictions from silicate X-ray absorption and scattering. A comparison with models also indicates a preference for larger dust grain sizes. In many cases, we identify Si xiii resonance absorption and determine ionization parameters between log ξ = 1.8 and 2.8 and turbulent velocities between 300 and 1000 km s{sup −1}. This places the warm absorber in close vicinity of the X-ray binaries. In some data, we observe a weak edge at 1.840 keV, potentially from a lesser contribution of neutral atomic silicon.« less

Formation Dynamics of Potassium-Based Graphite Intercalation Compounds: An Ab Initio Study

NASA Astrophysics Data System (ADS)

Jiang, Xiankai; Song, Bo; Tománek, David

2018-04-01

This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. We use ab initio molecular dynamics simulations to study the microscopic dynamics of potassium intercalation in graphite. Upon adsorbing on graphite from the vapor phase, K atoms transfer their valence charge to the substrate. K atoms adsorbed on the surface diffuse rapidly along the graphene basal plane and eventually enter the interlayer region following a "U -turn" across the edge, gaining additional energy. This process is promoted at higher coverages associated with higher K pressure, leading to the formation of a stable intercalation compound. We find that the functionalization of graphene edges is an essential prerequisite for intercalation since bare edges reconstruct and reconnect, closing off the entry channels for the atoms.

Electric transport through circular graphene quantum dots: Presence of disorder

NASA Astrophysics Data System (ADS)

Pal, G.; Apel, W.; Schweitzer, L.

2011-08-01

The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical results obtained from a tight-binding lattice description. A spectral gap, which may originate from strain effects, additional adsorbed atoms, or substrate-induced sublattice-symmetry breaking, allows for bound and scattering states. As long as the diameter of the dot is much larger than the lattice constant, the results of the continuum and the lattice model are in very good agreement. We also investigate the influence of a sloping dot-potential step, of on-site disorder along the sample edges, of uncorrelated short-range disorder potentials in the bulk, and of random magnetic fluxes that mimic ripple disorder. The quantum dot's spectral and transport properties depend crucially on the specific type of disorder. In general, the peaks in the density of bound states are broadened but remain sharp only in the case of edge disorder.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boiko, M. E., E-mail: m.e.boiko@mail.ioffe.ru; Sharkov, M. D.; Boiko, A. M.

2013-12-15

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Raman fingerprints of atomically precise graphene nanoribbons

DOE PAGES

Verzhbitskiy, Ivan A.; Corato, Marzio De; Ruini, Alice; ...

2016-02-23

Bottom-up approaches allow the production of ultranarrow and atomically precise graphene nanoribbons (GNRs) with electronic and optical properties controlled by the specific atomic structure. Combining Raman spectroscopy and ab initio simulations, we show that GNR width, edge geometry, and functional groups all influence their Raman spectra. As a result, the low-energy spectral region below 1000 cm –1 is particularly sensitive to edge morphology and functionalization, while the D peak dispersion can be used to uniquely fingerprint the presence of GNRs and differentiates them from other sp 2 carbon nanostructures.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

NASA Astrophysics Data System (ADS)

Boiko, M. E.; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V.

2013-12-01

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Out-of-plane spin polarization of edge currents in Chern insulator with Rashba spin-orbit interaction

NASA Astrophysics Data System (ADS)

Chen, Tsung-Wei; Hsiao, Chin-Lun; Hu, Chong-Der

2016-07-01

We investigate the change in the non-zero Chern number and out-of-plane spin polarization of the edge currents in a honeycomb lattice with the Haldane-Rashba interaction. This interaction breaks the time-reversal symmetry due to the Haldane phase caused by a current loop at the site-I and site-II atoms, and also accounts for the Rashba-type spin-orbit interaction. The Rashba spin-orbit interaction increases the number of Dirac points and the band-touching phenomenon can be generated by tuning the on-site potential in the non-zero Haldane phase. By using the Pontryagin winding number and numerical Berry curvature methods, we find that the Chern number pattern is {+2, -1, 0} and {-2, +1, 0} for the positive and negative Haldane phase, respectively. A non-zero Chern number is called a Chern-insulating phase. We discovered that changes in both the Haldane phase and on-site potential leads to a change in the orientation of the bulk spin polarization of site-I and site-II atoms. Interestingly, in a ribbon with a zigzag edge, which naturally has site-I atoms at one outer edge and site-II atoms at the opposite outer edge, the spin polarization of the edge states approximately obeys the properties of bulk spin polarization regardless of the change in the Chern number. In addition, even when the Chern number changes from  +2 to  -1 (or  -2 to  +1), by tuning the strength of the on-site potential, the sign of the spin polarization of the edge states persists. This approximate bulk-edge correspondence of the spin polarization in the Haldane-Rashba system would play an important role in spintronics, because it enables us to control the orientation of the spin polarization in a single Chern-insulating phase.

Out-of-plane spin polarization of edge currents in Chern insulator with Rashba spin-orbit interaction.

PubMed

Chen, Tsung-Wei; Hsiao, Chin-Lun; Hu, Chong-Der

2016-07-13

We investigate the change in the non-zero Chern number and out-of-plane spin polarization of the edge currents in a honeycomb lattice with the Haldane-Rashba interaction. This interaction breaks the time-reversal symmetry due to the Haldane phase caused by a current loop at the site-I and site-II atoms, and also accounts for the Rashba-type spin-orbit interaction. The Rashba spin-orbit interaction increases the number of Dirac points and the band-touching phenomenon can be generated by tuning the on-site potential in the non-zero Haldane phase. By using the Pontryagin winding number and numerical Berry curvature methods, we find that the Chern number pattern is {+2, -1, 0} and {-2, +1, 0} for the positive and negative Haldane phase, respectively. A non-zero Chern number is called a Chern-insulating phase. We discovered that changes in both the Haldane phase and on-site potential leads to a change in the orientation of the bulk spin polarization of site-I and site-II atoms. Interestingly, in a ribbon with a zigzag edge, which naturally has site-I atoms at one outer edge and site-II atoms at the opposite outer edge, the spin polarization of the edge states approximately obeys the properties of bulk spin polarization regardless of the change in the Chern number. In addition, even when the Chern number changes from  +2 to  -1 (or  -2 to  +1), by tuning the strength of the on-site potential, the sign of the spin polarization of the edge states persists. This approximate bulk-edge correspondence of the spin polarization in the Haldane-Rashba system would play an important role in spintronics, because it enables us to control the orientation of the spin polarization in a single Chern-insulating phase.

Magic Clusters of MoS2 by Edge S2 Interdimer Spacing Modulation.

PubMed

Ryou, Junga; Kim, Yong-Sung

2018-05-17

Edge atomic and electronic structures of S-saturated Mo-edge triangular MoS 2 nanoclusters are investigated using density functional theory calculations. The edge electrons described by the S 2 -p x p x π* (S 2 -Π x ) and Mo-d xy orbitals are found to interplay to pin the S 2 -Π x Fermi wavenumber at k F = 2/5 as the nanocluster size increases, and correspondingly, the ×5 Peierls edge S 2 interdimer spacing modulation is induced. For the particular sizes of N = 5 n - 2 and 5 n, where N is the number of Mo atoms at one edge representing the nanocluster size and n is a positive integer, the effective ×5 interdimer spacing modulation stabilizes the nanoclusters, which are identified here to be the magic S-saturated Mo-edge triangular MoS 2 nanoclusters. With the S 2 -Π x Peierls gap, the MoS 2 nanoclusters become far-edge S 2 -Π x semiconducting and subedge Mo-d xy metallic as N → ∞.

Formation of C-C and C-O bonds and oxygen removal in reactions of alkanediols, alkanols, and alkanals on copper catalysts.

PubMed

Sad, María E; Neurock, Matthew; Iglesia, Enrique

2011-12-21

This study reports evidence for catalytic deoxygenation of alkanols, alkanals, and alkanediols on dispersed Cu clusters with minimal use of external H(2) and with the concurrent formation of new C-C and C-O bonds. These catalysts selectively remove O-atoms from these oxygenates as CO or CO(2) through decarbonylation or decarboxylation routes, respectively, that use C-atoms present within reactants or as H(2)O using H(2) added or formed in situ from CO/H(2)O mixtures via water-gas shift. Cu catalysts fully convert 1,3-propanediol to equilibrated propanol-propanal intermediates that subsequently form larger oxygenates via aldol-type condensation and esterification routes without detectable involvement of the oxide supports. Propanal-propanol-H(2) equilibration is mediated by their chemisorption and interconversion at surfaces via C-H and O-H activation and propoxide intermediates. The kinetic effects of H(2), propanal, and propanol pressures on turnover rates, taken together with measured selectivities and the established chemical events for base-catalyzed condensation and esterification reactions, indicate that both reactions involve kinetically relevant bimolecular steps in which propoxide species, acting as the base, abstract the α-hydrogen in adsorbed propanal (condensation) or attack the electrophilic C-atom at its carbonyl group (esterification). These weakly held basic alkoxides render Cu surfaces able to mediate C-C and C-O formation reactions typically catalyzed by basic sites inherent in the catalyst, instead of provided by coadsorbed organic moieties. Turnover rates for condensation and esterification reactions decrease with increasing Cu dispersion, because low-coordination corner and edge atoms prevalent on small clusters stabilize adsorbed intermediates and increase the activation barriers for the bimolecular kinetically relevant steps required for both reactions. © 2011 American Chemical Society

Wet-chemical passivation of atomically flat and structured silicon substrates for solar cell application

NASA Astrophysics Data System (ADS)

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

2008-04-01

Special sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of differently oriented silicon to prepare very smooth silicon interfaces with excellent electronic properties on mono- and poly-crystalline substrates. Surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and scanning electron microscopy (SEM) investigations were utilised to develop wet-chemical smoothing procedures for atomically flat and structured surfaces, respectively. Hydrogen-termination as well as passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological processing. Compared to conventional pre-treatments, significantly lower micro-roughness and densities of surface states were achieved on mono-crystalline Si(100), on evenly distributed atomic steps, such as on vicinal Si(111), on silicon wafers with randomly distributed upside pyramids, and on poly-crystalline EFG ( Edge-defined Film-fed- Growth) silicon substrates. The recombination loss at a-Si:H/c-Si interfaces prepared on c-Si substrates with randomly distributed upside pyramids was markedly reduced by an optimised wet-chemical smoothing procedure, as determined by PL measurements. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H(n)/c-Si(p)/Al) with textured c-Si substrates the smoothening procedure results in a significant increase of short circuit current Isc, fill factor and efficiency η. The scatter in the cell parameters for measurements on different cells is much narrower, as compared to conventional pre-treatments, indicating more well-defined and reproducible surface conditions prior to a-Si:H emitter deposition and/or a higher stability of the c-Si surface against variations in the a-Si:H deposition conditions.

Direct Visualization of Catalytically Active Sites at the FeO–Pt(111) Interface

DOE PAGES

Kudernatsch, Wilhelmine; Peng, Guowen; Zeuthen, Helene; ...

2015-05-31

Within the area of surface science, one of the “holy grails” is to directly visualize a chemical reaction at the atomic scale. Whereas this goal has been reached by high-resolution scanning tunneling microscopy (STM) in a number of cases for reactions occurring at flat surfaces, such a direct view is often inhibited for reaction occurring at steps and interfaces. Here we have studied the CO oxidation reaction at the interface between ultrathin FeO islands and a Pt(111) support by in situ STM and density functional theory (DFT) calculations. Time-lapsed STM imaging on this inverse model catalyst in O 2 andmore » CO environments revealed catalytic activity occurring at the FeO–Pt(111) interface and directly showed that the Fe-edges host the catalytically most active sites for the CO oxidation reaction. This is an important result since previous evidence for the catalytic activity of the FeO–Pt(111) interface is essentially based on averaging techniques in conjunction with DFT calculations. As a result, the presented STM results are in accord with DFT+U calculations, in which we compare possible CO oxidation pathways on oxidized Fe-edges and O-edges. We found that the CO oxidation reaction is more favorable on the oxidized Fe-edges, both thermodynamically and kinetically.« less

Photo-oxidative doping in π-conjugated zig-zag chain of carbon atoms with sulfur-functional group

NASA Astrophysics Data System (ADS)

Ikeura-Sekiguchi, Hiromi; Sekiguchi, Tetsuhiro

2017-12-01

Photo-oxidative doping processes were studied for the trans-polyacetylene backbone with the -SCH3 side group as a chemically representative of the precisely controlled S-functionalized zig-zag graphene nanoribbon edge. Sulfur K-edge X-ray absorption near edge structure (XANES) spectroscopy indicates that photochemical reaction of S-CH3 with atmospheric O2 forms selectively oxidized products such as -S(O)CH3 and -SO3- bound to the polyacetylene (PA) backbone. Using the correlation between the oxidation states of sulfur and the XANES peak positions, the partial charge distribution of CH3Sδ+-PAδ- has been estimated. Such positively charged sulfur atoms can attract higher electronegative oxygen atoms and expect to enhance the photooxidization capabilities. The formation of the -SO3- side group is evidently responsible for hole doping into the PA backbone. The results can provide some strategy for area-selective and controllable doping processes of atomic-scale molecular systems with the assistance of UV light.

LT-STM/STS studies of clean armchair edge

NASA Astrophysics Data System (ADS)

Ju, Zheng; Zhang, Wenhan; Wu, Weida; Weida Wu Team

It was predicted and observed that the passivated zigzag edges of graphene host highly localized edge state. This edge state is predicted to be spin-polarized, which is appealing for spintronic applications. In contrast, no edge state was expected at passivated armchair graphene edge. Here we report low temperature scanning tunneling microscopy and spectroscopy (STM/STS) studies of electronic properties of clean monoatomic step edges on cleaved surface of HOPG. Most of step edges are armchair edges, in agreement with previous STM results. We observed only (√{ 3} ×√{ 3}) R30° superstructure near armchair edges, which has been reported in previous STM studies. On the other hand, no honeycomb superstructure was observed in our STM data. In addition, our STM results reveal an intriguing localized electronic state at clean armchair edges. Spectroscopic and spatial evolution of this edge state will be presented. This work is supported by NSF DMR-1506618.

Geometries for roughness shapes in laminar flow

NASA Technical Reports Server (NTRS)

Holmes, Bruce J. (Inventor); Martin, Glenn L. (Inventor); Domack, Christopher S. (Inventor); Obara, Clifford J. (Inventor); Hassan, Ahmed A. (Inventor)

1986-01-01

A passive interface mechanism between upper and lower skin structures, and a leading edge structure of a laminar flow airfoil is described. The interface mechanism takes many shapes. All are designed to be different than the sharp orthogonal arrangement prevalent in the prior art. The shapes of the interface structures are generally of two types: steps away from the centerline of the airfoil with a sloping surface directed toward the trailing edge and, the other design has a gap before the sloping surface. By properly shaping the step, the critical step height is increased by more than 50% over the orthogonal edged step.

2D Si island nucleation on the Si(111) surface at initial and late growth stages: On the role of step permeability in pyramidlike growth

NASA Astrophysics Data System (ADS)

Rogilo, D. I.; Fedina, L. I.; Kosolobov, S. S.; Ranguelov, B. S.; Latyshev, A. V.

2017-01-01

Initial and late stages of 2D Si island nucleation and growth (2DNG) on extra-large ( 100 μm) and medium size (1-10 μm) atomically flat Si(111)-(7×7) terraces bordered by step bunches have been studied by in situ REM at T =600-750 °С. At first, the layer-by-layer 2DNG takes place on whole terraces and 2D island concentration dependence on deposition rate R corresponds to critical nucleus size i =1. Continuous 2DNG triggers morphological instabilities: elongated pyramidlike waves and separate pyramids emerge on all terraces at T ≤720 °С and T =750 °С, respectively. Both instabilities arise due to the imbalance of uphill/downhill adatom currents related with large Ehrlich-Schwöbel (ES) barriers and permeability of straight [ 11 bar 2 ] -type step edges. However, the first one is initiated by dominant downhill adatom current to distant sinks: bunches, wave's step edges, and "vacancy" islands emerging on terraces due to 2D island coalescence. As a result, top layer size decreases to the critical terrace width λ where 2DNG takes place. From the analysis of λ ∝ R - χ / 2 scaling at T =650 °C, we have found that i increases from i =2 on a three-layer wave to i =6-8 on a six-layer wave. This authenticates the significance of downhill adatom sink to distant steps related to the step permeability. The second instability type at T >720 °C is related to the raising of uphill adatom current due to slightly larger ES barrier for step-up attachment comparing to the step-down one (EES- 0.9 eV [Phys. Rev. Lett. 111 (2013) 036105]). This leads to "second layer" 2D nucleation on top layers, which triggers the growth of separate pyramids. Because of small difference between ES barriers, net uphill/downhill adatom currents are nearly equivalent, and therefore layer coverage distributions of both instabilities display similar linear slopes.

Spontaneous emission near the edge of a photonic band gap

NASA Astrophysics Data System (ADS)

John, Sajeev; Quang, Tran

1994-08-01

The spectral and dynamical features of spontaneous emission from two and three-level atoms in which one transition frequency lay near the edge of a photonic band gap (PBG) were derived. These features included temporal oscillations, fractionalized steady-state atomic population on the excited state, spectral splitting and subnatural bandwidth. The effect of N-1 unexcited atoms were also taken into account. The direct consequences of photon localization as embodied in the photon-atom bound state were observed. One feasible experimental accomplishment of these effects may ensue from laser-cooled atoms in the void regions of a PBG medium. Another option is the application of an organic impurity molecule such as pentacene. Such molecules were known to show extremely narrow linewidths when placed in fitting solid hosts.

Physically representative atomistic modeling of atomic-scale friction

NASA Astrophysics Data System (ADS)

Dong, Yalin

Nanotribology is a research field to study friction, adhesion, wear and lubrication occurred between two sliding interfaces at nano scale. This study is motivated by the demanding need of miniaturization mechanical components in Micro Electro Mechanical Systems (MEMS), improvement of durability in magnetic storage system, and other industrial applications. Overcoming tribological failure and finding ways to control friction at small scale have become keys to commercialize MEMS with sliding components as well as to stimulate the technological innovation associated with the development of MEMS. In addition to the industrial applications, such research is also scientifically fascinating because it opens a door to understand macroscopic friction from the most bottom atomic level, and therefore serves as a bridge between science and engineering. This thesis focuses on solid/solid atomic friction and its associated energy dissipation through theoretical analysis, atomistic simulation, transition state theory, and close collaboration with experimentalists. Reduced-order models have many advantages for its simplification and capacity to simulating long-time event. We will apply Prandtl-Tomlinson models and their extensions to interpret dry atomic-scale friction. We begin with the fundamental equations and build on them step-by-step from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. Theoretical analysis, numerical implementation, and predicted physical phenomena are all discussed. In the process, we demonstrate the significant potential for this approach to yield new fundamental understanding of atomic-scale friction. Atomistic modeling can never be overemphasized in the investigation of atomic friction, in which each single atom could play a significant role, but is hard to be captured experimentally. In atomic friction, the interesting physical process is buried between the two contact interfaces, thus makes a direct measurement more difficult. Atomistic simulation is able to simulate the process with the dynamic information of each single atom, and therefore provides valuable interpretations for experiments. In this, we will systematically to apply Molecular Dynamics (MD) simulation to optimally model the Atomic Force Microscopy (AFM) measurement of atomic friction. Furthermore, we also employed molecular dynamics simulation to correlate the atomic dynamics with the friction behavior observed in experiments. For instance, ParRep dynamics (an accelerated molecular dynamic technique) is introduced to investigate velocity dependence of atomic friction; we also employ MD simulation to "see" how the reconstruction of gold surface modulates the friction, and the friction enhancement mechanism at a graphite step edge. Atomic stick-slip friction can be treated as a rate process. Instead of running a direction simulation of the process, we can apply transition state theory to predict its property. We will have a rigorous derivation of velocity and temperature dependence of friction based on the Prandtl-Tomlinson model as well as transition theory. A more accurate relation to prediction velocity and temperature dependence is obtained. Furthermore, we have included instrumental noise inherent in AFM measurement to interpret two discoveries in experiments, suppression of friction at low temperature and the attempt frequency discrepancy between AFM measurement and theoretical prediction. We also discuss the possibility to treat wear as a rate process.

Following the surface response of caffeine cocrystals to controlled humidity storage by atomic force microscopy.

PubMed

Cassidy, A M C; Gardner, C E; Jones, W

2009-09-08

Active pharmaceutical ingredient (API) stability in solid state tablet formulation is frequently a function of the relative humidity (RH) environment in which the drug is stored. Caffeine is one such problematic API. Previously reported caffeine cocrystals, however, were found to offer increased resistance to caffeine hydrate formation. Here we report on the use of atomic force microscopy (AFM) to image the surface of two caffeine cocrystal systems to look for differences between the surface and bulk response of the cocrystal to storage in controlled humidity environments. Bulk responses have previously been assessed by powder X-ray diffraction. With AFM, pinning sites were identified at step edges on caffeine/oxalic acid, with these sites leading to non-uniform step movement on going from ambient to 0% RH. At RH >75%, areas of fresh crystal growth were seen on the cocrystal surface. In the case of caffeine/malonic acid the cocrystals were observed to absorb water anisotropically after storage at 75% RH for 2 days, affecting the surface topography of the cocrystal. These results show that AFM expands on the data gathered by bulk analytical techniques, such as powder X-ray diffraction, by providing localised surface information. This surface information may be important for better predicting API stability in isolation and at a solid state API-excipient interface.

Edge detection and localization with edge pattern analysis and inflection characterization

NASA Astrophysics Data System (ADS)

Jiang, Bo

2012-05-01

In general edges are considered to be abrupt changes or discontinuities in two dimensional image signal intensity distributions. The accuracy of front-end edge detection methods in image processing impacts the eventual success of higher level pattern analysis downstream. To generalize edge detectors designed from a simple ideal step function model to real distortions in natural images, research on one dimensional edge pattern analysis to improve the accuracy of edge detection and localization proposes an edge detection algorithm, which is composed by three basic edge patterns, such as ramp, impulse, and step. After mathematical analysis, general rules for edge representation based upon the classification of edge types into three categories-ramp, impulse, and step (RIS) are developed to reduce detection and localization errors, especially reducing "double edge" effect that is one important drawback to the derivative method. But, when applying one dimensional edge pattern in two dimensional image processing, a new issue is naturally raised that the edge detector should correct marking inflections or junctions of edges. Research on human visual perception of objects and information theory pointed out that a pattern lexicon of "inflection micro-patterns" has larger information than a straight line. Also, research on scene perception gave an idea that contours have larger information are more important factor to determine the success of scene categorization. Therefore, inflections or junctions are extremely useful features, whose accurate description and reconstruction are significant in solving correspondence problems in computer vision. Therefore, aside from adoption of edge pattern analysis, inflection or junction characterization is also utilized to extend traditional derivative edge detection algorithm. Experiments were conducted to test my propositions about edge detection and localization accuracy improvements. The results support the idea that these edge detection method improvements are effective in enhancing the accuracy of edge detection and localization.

Experimental observation of edge transport in graphene nanostructures

NASA Astrophysics Data System (ADS)

Kinikar, Amogh; Sai, T. Phanindra; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K.; Krishnamurthy, H. R.; Jain, Manish; Shenoy, Vijay B.; Ghosh, Arindam

The zizzag edges of graphene, whether single or few layers, host zero energy gapless states and are perfect 1D ballistic conductors. Conclusive observations of electrical conduction through edge states has been elusive. We report the observation of edge bound transport in atomic-scale constrictions of single and multilayer suspended graphene created stochastically by nanomechanical exfoliation of graphite. We observe that the conductance is quantized in near multiples of e2/h. Non-equilibrium transport shows a split zero bias anomaly and, the magneto-conductance is hysteretic; indicating that the electron transport is through spin polarized edge states in the presence of electron-electron interaction. Atomic force microscope scans on the graphite surface post exfoliation reveal that the final constriction is usually a single layer graphene with a constricting angle of 30o. Tearing along crystallographic angles suggests the tears occur along zigzag and armchair configurations with high fidelity of the edge morphology. We acknowledge the financial support from the DST, Government of India. SS acknowledges support from the NSF (DMR-1508680).

Majorana edge States in atomic wires coupled by pair hopping.

PubMed

Kraus, Christina V; Dalmonte, Marcello; Baranov, Mikhail A; Läuchli, Andreas M; Zoller, P

2013-10-25

We present evidence for Majorana edge states in a number conserving theory describing a system of spinless fermions on two wires that are coupled by pair hopping. Our analysis is based on a combination of a qualitative low energy approach and numerical techniques using the density matrix renormalization group. In addition, we discuss an experimental realization of pair-hopping interactions in cold atom gases confined in optical lattices.

EXAFS and XANES investigation of the ETS-10 microporous titanosilicate.

PubMed

Prestipino, C; Solari, P L; Lamberti, C

2005-07-14

In this work, we report state-of-the-art analysis of both Ti K-edge high-resolution XANES and EXAFS data collected on the ETS-10 molecular sieve at the GILDA BM8 beamline of the ESRF facility. The interatomic distances and the angles obtained in our EXAFS study are in fair agreement with the single-crystal XRD data of Wang and Jacobson (Chem. Commun. 1999, 973) and with the recent ab initio periodic study of Damin et al. (J. Phys. Chem. B 2004, 108, 1328) Differently from previous EXAFS work (J. Phys. Chem. 1996, 100, 449), our study supports a model of ETS-10 where the Ti atoms are bonded with two equivalent axial oxygen atoms. This model is also able to reproduce the edge and the post-edge region of the XANES spectrum. Conversely, the weak but well-defined pre-edge peak at 4971.3 eV can be explained only by assuming that a fraction of Ti atoms are in a local geometry similar to that of the pentacoordinated Ti sites in the ETS-4 structure. These Ti atoms in ETS-10 should be the terminal of the -Ti-O-Ti-O-Ti- chains, of which the actual number is strongly increased by the high crystal defectivity (Ti vacancies).

Nano-sized graphene flakes: insights from experimental synthesis and first principles calculations.

PubMed

Lin, Pin-Chun; Chen, Yi-Rui; Hsu, Kuei-Ting; Lin, Tzu-Neng; Tung, Kuo-Lun; Shen, Ji-Lin; Liu, Wei-Ren

2017-03-01

In this study, we proposed a cost-effective method for preparing graphene nano-flakes (GNFs) derived from carbon nanotubes (CNTs) via three steps (pressing, homogenization and sonication exfoliation processes). Scanning electron microscopy (SEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), laser scattering, as well as ultraviolet-visible and photoluminescence (PL) measurements were carried out. The results indicated that the size of as-synthesized GNFs was approximately 40-50 nm. Furthermore, we also used first principles calculations to understand the transformation from CNTs to GNFs from the viewpoints of the edge formation energies of GNFs in different shapes and sizes. The corresponding photoluminescence measurements of GNFs were carried out in this work.

Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K -edge XANES data

NASA Astrophysics Data System (ADS)

Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D. D.

2005-11-01

Hole-doped perovskites such as La1-xCaxMnO3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K -edge XANES of LaMnO3 and CaMnO3 compounds; they are the end compounds of the doped manganite series LaxCa1-xMnO3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K -edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds.

Local structure and polarization resistance of Ce doped SrMnO{sub 3} using extended x-ray fine structure analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ryu, Jiseung; Lee, Heesoo, E-mail: heesoo@pusan.ac.kr

2014-09-15

Changes to the local structure of Sr and Mn atoms in Sr{sub 1−x}Ce{sub x}MnO{sub 3} (SCM) according to increasing Ce content and the effect of the structural change on the polarization resistance of SCM were investigated. The reduction of manganese was confirmed by the absorption edge shift of the Mn K-edge toward lower energies. The noise of oscillation in extended X-ray absorption fine structure k{sup 3}χ data at Mn K-edge reveals the distortion of the local structure of Mn atoms, and the peak that indicates the bonding length of Mn-O, Sr/Ce, and -Mn decreased with the addition of Ce contentmore » in Fourier transformations of the Mn K-edge. The distortion of the local structure at Mn atoms was affected by the reduced manganese ions having larger ionic radii than Mn{sup 4+}. Meanwhile, few distortions of local atomic structures of Sr atoms occurred, and the average nearest neighboring distances of Sr-O and Sr-Mn are ∼2.13 Å and ∼2.95 Å, respectively. The average bonding lengths of the Ce-O and Ce-Mn increased because the ionic radius of substituted Ce ion with 12 coordination number is smaller than that of Sr ion, which leads the reduction of Mn ions and the distortion of local structure at the substituted A-site. Therefore, we reasoned that the distortion of the local atomic structure at Mn atoms in MnO{sub 6} and Ce atoms in A-site is one of the causes for interrupting oxygen ion transfers as a geometric factor, which results in an increase in the polarization resistance of SCM within the Ce composition range from 10 mol. % to 30 mol. %.« less

Interaction transfer of silicon atoms forming Co silicide for Co/√(3)×√(3)R30°-Ag/Si(111) and related magnetic properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Cheng-Hsun-Tony; Fu, Tsu-Yi; Tsay, Jyh-Shen, E-mail: jstsay@phy.ntnu.edu.tw

Combined scanning tunneling microscopy, Auger electron spectroscopy, and surface magneto-optic Kerr effect studies were employed to study the microscopic structures and magnetic properties for ultrathin Co/√(3)×√(3)R30°-Ag/Si(111). As the annealing temperature increases, the upward diffusion of Si atoms and formation of Co silicides occurs at temperature above 400 K. Below 600 K, the √(3)×√(3)R30°-Ag/Si(111) surface structure persists. We propose an interaction transferring mechanism of Si atoms across the √(3)×√(3)R30°-Ag layer. The upward transferred Si atoms react with Co atoms to form Co silicide. The step height across the edge of the island, a separation of 0.75 nm from the analysis of the 2 × 2 structure,more » and the calculations of the normalized Auger signal serve as strong evidences for the formation of CoSi{sub 2} at the interface. The interaction transferring mechanism for Si atoms enhances the possibility of interactions between Co and Si atoms. The smoothness of the surface is advantage for that the easy axis of magnetization for Co/√(3)×√(3)R30°-Ag/Si(111) is in the surface plane. This provides a possible way of growing flat magnetic layers on silicon substrate with controllable silicide formation and shows potential applications in spintronics devices.« less

Structural and Dynamical Properties of 2:1 Phyllosilicates Edges and Nanoparticles

NASA Astrophysics Data System (ADS)

Newton, A. G.; Sposito, G.

2012-12-01

Classical mechanics simulations of bulk 2:1 phyllosilicate minerals provide atomic scale perspectives of the macroscopic sorption and diffusion phenomena in interlayer nanopores. An equivalent perspective of these interfacial phenomena in macropores bounded by the edges of stacked phyllosilicate particles is not possible due to the absence of a forcefield for the edges of phyllosilicate minerals. A valid forcefield to describe the phyllosilicate edge is essential to link the quantum and continuum mechanical models. The inherently disordered edge of 2:1 phyllosilicate minerals and rarity of well-crystallized samples further complicates the task of validating a forcefield for the phyllosilicate edge. Periodic bond chain theory identifies three tetrahedral-octahedral-tetrahedral (TOT) structures that parallel the edge faces of pseudohexagonal phyllosilicate particles. These TOT structures are the basis of atomistic models of the dominant edge interface and nanoparticles. The CLAYFF forcefield describes all pairwise atomic interactions with only minimal partial charge adjustments to maintain model neutrality, where necessary. Atomistic simulations in the isobaric-isothermal ensemble at nanosecond timescales predict equilibrium edge structures and dynamical properties of the aqueous interface. The CLAYFF forcefield and the limited adjustments to parameters predict edge and particle structures that are consistent with the results of ab initio MD simulations, support macroscopic observations of phyllosilicate reactivity, and provide legitimacy for disordered models of 2:1 phyllosilicates. The heterogeneous edge structures can be explained by the chemistry of the octahedral cation and surface charge anisotropy. In the plane of the octahedral sheet, the cations of the octahedral layer can assume four-, five-, and six-coordinate polyhedral geometries at the edge interface. These disordered edge structures create alternate alignments in the tetrahedral sheet. The structural and dynamical properties of the phyllosilicate edge interface differ from those of the 2:1 phyllosilicate basal surface. The non-planar surface structure and abundant oxygen atoms and hydroxyl groups at the edge order the water layers such that a steep gradient in the water self-diffusion coefficient exists near the surface. Isolated phyllosilicate nanoparticles maintain the original crystal habit; disordered edge structures emerge upon stacking of the particles. These simulations validate CLAYFF as a general forcefield for 2:1 phyllosilicate edges and nanoparticles and demonstrate a powerful method for future investigations of geologic media at the mesoscale.

Edge effects on the electronic properties of phosphorene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, Xihong, E-mail: xihong.peng@asu.edu; Copple, Andrew; Wei, Qun

2014-10-14

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs)more » show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.« less

Unoccupied states in Cu and Zn octaethyl-porphyrin and phthalocyanine.

PubMed

Cook, Peter L; Yang, Wanli; Liu, Xiaosong; García-Lastra, Juan María; Rubio, Angel; Himpsel, F J

2011-05-28

Copper and zinc phthalocyanines and porphyrins are used in organic light emitting diodes and dye-sensitized solar cells. Using near edge x-ray absorption fine structure (NEXAFS) spectroscopy at the Cu 2p and Zn 2p edges, the unoccupied valence states at the Cu and Zn atoms are probed and decomposed into 3d and 4s contributions with the help of density functional calculations. A comparison with the N 1s edge provides the 2p states of the N atoms surrounding the metal, and a comparison with inverse photoemission provides a combined density of states. © 2011 American Institute of Physics

Selective Population of Edge States in a 2D Topological Band System.

PubMed

Galilo, Bogdan; Lee, Derek K K; Barnett, Ryan

2015-12-11

We consider a system of interacting spin-one atoms in a hexagonal lattice under the presence of a synthetic gauge field. Quenching the quadratic Zeeman field is shown to lead to a dynamical instability of the edge modes. This, in turn, leads to a spin current along the boundary of the system which grows exponentially fast in time following the quench. Tuning the magnitude of the quench can be used to selectively populate edge modes of different momenta. Implications of the intrinsic symmetries of the Hamiltonian on the dynamics are discussed. The results hold for atoms with both antiferromagnetic and ferromagnetic interactions.

Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer.

PubMed

Anglada, Josep M; Crehuet, Ramon; Adhikari, Sarju; Francisco, Joseph S; Xia, Yu

2018-02-14

Hydropersulfides (RSSH) are highly reactive as nucleophiles and hydrogen atom transfer reagents. These chemical properties are believed to be key for them to act as antioxidants in cells. The reaction involving the radical species and the disulfide bond (S-S) in RSSH, a known redox-active group, however, has been scarcely studied, resulting in an incomplete understanding of the chemical nature of RSSH. We have performed a high-level theoretical investigation on the reactions of the hydroxyl radical (˙OH) toward a set of RSSH (R = -H, -CH 3 , -NH 2 , -C(O)OH, -CN, and -NO 2 ). The results show that S-S cleavage and H-atom abstraction are the two competing channels. The electron inductive effect of R induces selective ˙OH substitution at one sulfur atom upon S-S cleavage, forming RSOH and ˙SH for the electron donating groups (EDGs), whereas producing HSOH and ˙SR for the electron withdrawing groups (EWGs). The H-Atom abstraction by ˙OH follows a classical hydrogen atom transfer (hat) mechanism, producing RSS˙ and H 2 O. Surprisingly, a proton-coupled electron transfer (pcet) process also occurs for R being an EDG. Although for RSSH having EWGs hat is the leading channel, S-S cleavage can be competitive or even dominant for the EDGs. The overall reactivity of RSSH toward ˙OH attack is greatly enhanced with the presence of an EDG, with CH 3 SSH being the most reactive species found in this study (overall rate constant: 4.55 × 10 12 M -1 s -1 ). Our results highlight the complexity in RSSH reaction chemistry, the extent of which is closely modulated by the inductive effect of the substituents in the case of the oxidation by hydroxyl radicals.

Studies on effective atomic numbers, electron densities from mass attenuation coefficients near the K edge in some samarium compounds.

PubMed

Akman, F; Durak, R; Turhan, M F; Kaçal, M R

2015-07-01

The effective atomic numbers and electron densities of some samarium compounds were determined using the experimental total mass attenuation coefficient values near the K edge in the X-ray energy range from 36.847 up to 57.142 keV. The measurements, in the region from 36.847 to 57.142 keV, were done in a transmission geometry utilizing the Kα2, Kα1, Kβ1 and Kβ2 X-rays from different secondary source targets excited by the 59.54 keV gamma-photons from an Am-241 annular source. This paper presents the first measurement of the effective atomic numbers and electron densities for some samarium compounds near the K edge. The results of the study showed that the measured values were in good agreement with the theoretically calculated ones. Copyright © 2015 Elsevier Ltd. All rights reserved.

Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

PubMed

Nedolya, Anatoliy V; Bondarenko, Natalya V

2016-12-01

Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction <011> occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence.

Atomic Scattering Factor of the ASTRO-H (Hitomi) SXT Reflector Around the Gold's L Edges

NASA Technical Reports Server (NTRS)

Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Maeda, Yoshitomo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsubishi, Ikuyuki; Saji, Shigetaka

2016-01-01

The atomic scattering factor in the energy range of 11.2 - 15.4 keV for the ASTRO-H Soft X-ray Telescope (SXT) is reported. The large effective area of the SXT makes use of photon spectra above 10 keV viable, unlike most other X-ray satellites with total-reflection mirror optics. Presence of gold's L-edges in the energy band is a major issue, as it complicates the function of the effective area. In order to model the area, the reflectivity measurements in the 11.2 - 15.4 keV band with the energy pitch of 0.4 - 0.7 eV were made in the synchrotron beam-line Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the L-I, II, and III transitions are identified, of which the depths are found to be roughly 60 shallower than those expected from the Henkes atomic scattering factor.

Real-space imaging of a topologically protected edge state with ultracold atoms in an amplitude-chirped optical lattice

PubMed Central

Leder, Martin; Grossert, Christopher; Sitta, Lukas; Genske, Maximilian; Rosch, Achim; Weitz, Martin

2016-01-01

To describe a mobile defect in polyacetylene chains, Su, Schrieffer and Heeger formulated a model assuming two degenerate energy configurations that are characterized by two different topological phases. An immediate consequence was the emergence of a soliton-type edge state located at the boundary between two regions of different configurations. Besides giving first insights in the electrical properties of polyacetylene materials, interest in this effect also stems from its close connection to states with fractional charge from relativistic field theory. Here, using a one-dimensional optical lattice for cold rubidium atoms with a spatially chirped amplitude, we experimentally realize an interface between two spatial regions of different topological order in an atomic physics system. We directly observe atoms confined in the edge state at the intersection by optical real-space imaging and characterize the state as well as the size of the associated energy gap. Our findings hold prospects for the spectroscopy of surface states in topological matter and for the quantum simulation of interacting Dirac systems. PMID:27767054

The central role of the Hikurangi Plateau in the Cenozoic tectonics of New Zealand and the Southwest Pacific

NASA Astrophysics Data System (ADS)

Reyners, Martin

2013-01-01

Recent work involving relocation of New Zealand seismicity using a nationwide 3-D seismic velocity model has located the subducted western edge of the Hikurangi Plateau. Both the thickness (ca. 35 km) and the area of the plateau subducted in the Cenozoic (ca. 287,000 km2) are much larger than previously supposed. From ca. 45 Ma, the westernmost tip of the plateau controlled the transition at the Pacific/Australia plate boundary from subduction to the north to Emerald Basin opening to the south. At ca. 23 Ma, curvature of the subduction zone against the western flank of the buoyant plateau became extreme, and a Subduction-Transform Edge Propagator (STEP fault) developed along the western edge of the plateau. This STEP fault corresponds to the Alpine Fault, and the resulting Pacific slab edge is currently defined by intermediate-depth seismicity under the northernmost South Island. Alpine STEP fault propagation was terminated at ca. 15 Ma, when the western edge of the plateau became parallel to the trench, and thus STEP fault formation was no longer favoured. Wholesale subduction of the plateau at the Hikurangi subduction zone began at ca. 10 Ma. The development of a subduction décollement above the plateau mechanically favoured deformation within the overlying Australian plate continental crust. This led to inception of the Marlborough fault system at ca. 7 Ma, and the North Island fault system at 1-2 Ma. At ca. 7 Ma, the western edge of the converging plateau again became more normal to the trench, and there is evidence supporting the development of a second STEP fault beneath the Taupo Volcanic Zone until ca. 3 Ma. Both episodes of STEP fault development at the plateau edge led to rapid slab rollback, and correspond closely with episodes of backarc basin opening to the north in the wider Southwest Pacific. The Cenozoic tectonics of New Zealand and the Southwest Pacific has been strongly influenced not only by the resistance to subduction of the buoyant Hikurangi Plateau, but also by the shape of its western edge and changing angle of attack of this edge at the plate boundary.

Electrostatic properties of graphene edges for electron emission under an external electric field

NASA Astrophysics Data System (ADS)

Gao, Yanlin; Okada, Susumu

2018-04-01

Electronic properties of graphene edges under a lateral electric field were theoretically studied in regard to their edge shapes and terminations to provide a theoretical insight into their field emission properties. The work function and potential barrier for the electron emission from the graphene edges are sensitive to their shape and termination. We also found that the hydrogenated armchair edge shows the largest emission current among all edges studied here. The electric field outside the chiral edges is spatially modulated along the edge because of the inhomogeneous charge density at the atomic sites of the edge arising from the bond alternation.

The digital step edge

NASA Technical Reports Server (NTRS)

Haralick, R. M.

1982-01-01

The facet model was used to accomplish step edge detection. The essence of the facet model is that any analysis made on the basis of the pixel values in some neighborhood has its final authoritative interpretation relative to the underlying grey tone intensity surface of which the neighborhood pixel values are observed noisy samples. Pixels which are part of regions have simple grey tone intensity surfaces over their areas. Pixels which have an edge in them have complex grey tone intensity surfaces over their areas. Specially, an edge moves through a pixel only if there is some point in the pixel's area having a zero crossing of the second directional derivative taken in the direction of a non-zero gradient at the pixel's center. To determine whether or not a pixel should be marked as a step edge pixel, its underlying grey tone intensity surface was estimated on the basis of the pixels in its neighborhood.

Near-edge X-ray absorption spectra for metallic Cu and Mn

NASA Astrophysics Data System (ADS)

Greaves, G. N.; Durham, P. J.; Diakun, G.; Quinn, P.

1981-11-01

The measurement of X-ray absorption fine structure of metals- both in the extended region (EXAFS) as well as in the near edge region (XANES)-has been widely discussed (see refs 1-6 for Cu and refs 7-9 for Mn). The recent availability of intense X-ray fluxes from storage rings has usually been exploited for EXAFS leaving the XANES often with poorer resolution than earlier work performed on conventional sources (for example, compare the near edge structure for copper in ref. 1 with refs 3 or 6). In addition, whilst the theory and analysis of EXAFS is relatively well-established2,10, a theory for the strong scattering regime near to the absorption edge has only recently been developed11. We report here the first high resolution XANES spectra for Cu and Mn which were performed at the SRS storage ring at Daresbury. Although both metals have close-packed structures consisting of atoms of similar size their local atomic structure is different in detail. Significant differences are found in their respective XANES reflecting the senstivity of this region of the X-ray absorption fine structure to the local atomic structure. Spectra for the two metals have been analysed using the new multiple scattering formalism. This is a real space calculation and unlike a conventional band structure approach it does not require structural periodicity but works from the local arrangement of atoms.

Full multiple-scattering calculations on silicates and oxides at the Al K edge

NASA Astrophysics Data System (ADS)

Cabaret, Delphine; Sainctavit, Philippe; Ildefonse, Philippe; Flank, Anne-Marie

1996-05-01

We present full multiple-scattering calculations at the aluminium K edge that we compare with experiments for four crystalline silicates and oxide minerals. In the different minerals aluminium atoms are either fourfold or sixfold coordinated to oxygen atoms in Al sites that are poorly symmetric. The calculations are based on different choices of one-electron potentials according to aluminium coordinations and crystallographic structures of the compounds. Hence it is possible to determine how the near-edge spectral features are a sensitive probe of the effective potential seen by the photoelectron in the molecular environment. The purpose of this work is to determine on the one hand the relation between Al K-edge spectral features and the geometrical arrangements around the aluminium sites, and on the other hand the electronic structure of the compounds.

Surface contamination on LDEF exposed materials

NASA Technical Reports Server (NTRS)

Hemminger, Carol S.

1992-01-01

X-ray photoelectron spectroscopy (XPS) has been used to study the surface composition and chemistry of Long Duration Exposure Facility (LDEF) exposed materials including silvered Teflon (Ag/FEP), Kapton, S13GLO paint, quartz crystal monitors (QCM's), carbon fiber/organic matrix composites, and carbon fiber/Al Alloy composites. In each set of samples, silicones were the major contributors to the molecular film accumulated on the LDEF exposed surfaces. All surfaces analyzed have been contaminated with Si, O, and C; most have low levels (less than 1 atom percent) of N, S, and F. Occasionally observed contaminants included Cl, Na, K, P, and various metals. Orange/brown discoloration observed near vent slots in some Ag/FEP blankets were higher in carbon, sulfur, and nitrogen relative to other contamination types. The source of contamination has not been identified, but amine/amide functionalities were detected. It is probable that this same source of contamination account for the low levels of sulfur and nitrogen observed on most LDEF exposed surfaces. XPS, which probes 50 to 100 A in depth, detected the major sample components underneath the contaminant film in every analysis. This probably indicates that the contaminant overlayer is patchy, with significant areas covered by less that 100 A of molecular film. Energy dispersive x-ray spectroscopy (EDS) of LDEF exposed surfaces during secondary electron microscopy (SEM) of the samples confirmed contamination of the surfaces with Si and O. In general, particulates were not observed to develop from the contaminant overlayer on the exposed LDEF material surfaces. However, many SiO2 submicron particles were seen on a masked edge of an Ag/FEP blanket. In some cases such as the carbon fiber/organic matrix composites, interpretation of the contamination data was hindered by the lack of good laboratory controls. Examination of laboratory controls for the carbon fiber/Al alloy composites showed that preflight contamination was the most significant factor for all the contaminants generally detected at less than 1 atom percent, or detected only occasionally (i.e., all but Si, O, and C). Flight control surfaces, including sample backsides not exposed to space radiation or atomic oxygen flux, have accumulated some contamination on flight (compared to laboratory controls), but experimentally, the LDEF exposed surface contamination levels are generally higher for the contaminants Si and O. For most materials analyzed, Si contamination levels were higher on the leading edge surfaces than on the trailing edge surfaces. This was true even for the composite samples where considerable atomic oxygen erosion of the leading edge surfaces was observed by SEM. It is probable that the return flux associated with atmospheric backscatter resulted in enhanced deposition of silicones and other contaminants on the leading edge flight surfaces relative to the trailing edge. Although the Si concentration data suggested greater on-flight deposition of contaminants on the leading edge surfaces, the XPS analyses did not conclusively show different relative total thicknesses of flight deposited contamination for leading and trailing edge surfaces. It is possible that atomic oxygen reactions on the leading edge resulted in greater volatilization of the carbon component of the deposited silicones, effectively 'thinning' the leading edge deposited overlayer. Unlike other materials, exposed polymers such as Kapton and FEP-type Teflon had very low contamination on the leading edge surfaces. SEM evidence showed that undercutting of the contaminant overlayer and damaged polymer layers occurred during atomic oxygen erosion, which would enhance loss of material from the exposed surface.

Uranium(VI) Scavenging by Amorphous Iron Phosphate Encrusting Sphaerotilus natans Filaments.

PubMed

Seder-Colomina, Marina; Morin, Guillaume; Brest, Jessica; Ona-Nguema, Georges; Gordien, Nilka; Pernelle, Jean-Jacques; Banerjee, Dipanjan; Mathon, Olivier; Esposito, Giovanni; van Hullebusch, Eric D

2015-12-15

U(VI) sorption to iron oxyhydroxides, precipitation of phosphate minerals, as well as biosorption on bacterial biomass are among the most reported processes able to scavenge U(VI) under oxidizing conditions. Although phosphates significantly influence bacterially mediated as well as iron oxyhydroxide mediated scavenging of uranium, the sorption or coprecipitation of U(VI) with poorly crystalline nanosized iron phosphates has been scarcely documented, especially in the presence of microorganisms. Here we show that dissolved U(VI) can be bound to amorphous iron phosphate during their deposition on Sphaerotilus natans filamentous bacteria. Uranium LIII-edge EXAFS analysis reveals that the adsorbed uranyl ions share an equatorial oxygen atom with a phosphate tetrahedron of the amorphous iron phosphate, with a characteristic U-P distance of 3.6 Å. In addition, the uranyl ions are connected to FeO6 octahedra with U-Fe distances at ~3.4 Å and at ~4.0 Å. The shortest U-Fe distance corresponds to a bidentate edge-sharing complex often reported for uranyl adsorption onto iron oxyhydroxides, whereas the longest U-Fe and U-P distances can be interpreted as a bidentate corner-sharing complex, in which two adjacent equatorial oxygen atoms are shared with the vertices of a FeO6 octahedron and of a phosphate tetrahedron. Furthermore, based on these sorption reactions, we demonstrate the ability of an attached S. natans biofilm to remove uranium from solution without any filtration step.

Edge Delamination of Monolayer Transition Metal Dichalcogenides.

PubMed

Ly, Thuc Hue; Yun, Seok Joon; Thi, Quoc Huy; Zhao, Jiong

2017-07-25

Delamination of thin films from the supportive substrates is a critical issue within the thin film industry. The emergent two-dimensional, atomic layered materials, including transition metal dichalcogenides, are highly flexible; thus buckles and wrinkles can be easily generated and play vital roles in the corresponding physical properties. Here we introduce one kind of patterned buckling behavior caused by the delamination from a substrate initiated at the edges of the chemical vapor deposition synthesized monolayer transition metal dichalcogenides, led by thermal expansion mismatch. The atomic force microscopy and optical characterizations clearly showed the puckered structures associated with the strain, whereas the transmission electron microscopy revealed the special sawtooth-shaped edges, which break the geometrical symmetry for the buckling behavior of hexagonal samples. The condition of the edge delamination is in accordance with the fracture behavior of thin film interfaces. This edge delamination and buckling process is universal for most ultrathin two-dimensional materials, which requires more attention in various future applications.

Orbital Magnetization of Quantum Spin Hall Insulator Nanoparticles.

PubMed

Potasz, P; Fernández-Rossier, J

2015-09-09

Both spin and orbital degrees of freedom contribute to the magnetic moment of isolated atoms. However, when inserted in crystals, atomic orbital moments are quenched because of the lack of rotational symmetry that protects them when isolated. Thus, the dominant contribution to the magnetization of magnetic materials comes from electronic spin. Here we show that nanoislands of quantum spin Hall insulators can host robust orbital edge magnetism whenever their highest occupied Kramers doublet is singly occupied, upgrading the spin edge current into a charge current. The resulting orbital magnetization scales linearly with size, outweighing the spin contribution for islands of a few nm in size. This linear scaling is specific of the Dirac edge states and very different from Schrodinger electrons in quantum rings. By modeling Bi(111) flakes, whose edge states have been recently observed, we show that orbital magnetization is robust with respect to disorder, thermal agitation, shape of the island, and crystallographic direction of the edges, reflecting its topological protection.

First-principles investigation of armchair boron nitride nanoribbons for sensing PH3 gas molecules

NASA Astrophysics Data System (ADS)

Srivastava, Pankaj; Jaiswal, Neeraj K.; Sharma, Varun

2014-09-01

The present work exhibits density functional theory (DFT) based first-principles calculations to explore the sensing properties of bare armchair boron nitride nanoribbons (ABNNR) for PH3 gas molecules. Edges of the ribbon were considered as the sites of possible adsorption with two different configurations i.e. adsorption at one edge and adsorption at both edges of the ribbon. It is revealed that B atoms of the ribbons are more energetically favorable sites for the adsorption of PH3 molecules as compared with N atoms. The adsorption of PH3 affects the electronic properties of nanoribbons. One edge PH3 adsorbed ribbons are metallic whereas in both edges PH3 adsorption, the band gap is decreased than that of bare ribbon. The changes in electronic properties caused by PH3 adsorption are further supported by the current-voltage (I-V) characteristics of the considered configurations. The results show that ABNNR can serve as a potential candidate for PH3 sensing applications.

MoS2 edges and heterophase interfaces: energy, structure and phase engineering

NASA Astrophysics Data System (ADS)

Zhou, Songsong; Han, Jian; Sun, Jianwei; Srolovitz, David J.

2017-06-01

The transition metal dichalcogenides exhibit polymorphism; i.e. both 2H and 1T‧ crystal structures, each with unique electronic properties. These two phases can coexist within the same monolayer microstructure, producing 2H/1T‧ interfaces. Here we report a systematic investigation of the energetics of the experimentally most important MoS2 heterophase interfaces and edges. The stable interface and edge structures change with chemical potential (these edges/interfaces are usually non-stoichiometric). Stable edges tend to be those of highest atomic density and the stable interfaces correspond to those with local atomic structure very similar to the 2H crystal. The interfacial energies are lower than those of the edges, and the 1T‧ edges have lower energy than the 2H edges. Because the 1T‧ edges have much lower energy than the 2H edges, a sufficiently narrow 1T‧ ribbon will be more stable than the corresponding 2H ribbon (this critical width is much larger in MoTe2 than in MoS2). Similarly, a large 2H flake have an equilibrium strip of 1T‧ along its edge (again this effect is much larger in MoTe2 than in MoS2). Application of tensile strains can increase the width of the stable 1T‧ strip or the critical thickness below which a ribbon favors the 1T‧ structure. These effects provide a means to phase engineer transition metal dichalcogenide microstructures.

Atomistics of vapour–liquid–solid nanowire growth

PubMed Central

Wang, Hailong; Zepeda-Ruiz, Luis A.; Gilmer, George H.; Upmanyu, Moneesh

2013-01-01

Vapour–liquid–solid route and its variants are routinely used for scalable synthesis of semiconducting nanowires, yet the fundamental growth processes remain unknown. Here we employ atomic-scale computations based on model potentials to study the stability and growth of gold-catalysed silicon nanowires. Equilibrium studies uncover segregation at the solid-like surface of the catalyst particle, a liquid AuSi droplet, and a silicon-rich droplet–nanowire interface enveloped by heterogeneous truncating facets. Supersaturation of the droplets leads to rapid one-dimensional growth on the truncating facets and much slower nucleation-controlled two-dimensional growth on the main facet. Surface diffusion is suppressed and the excess Si flux occurs through the droplet bulk which, together with the Si-rich interface and contact line, lowers the nucleation barrier on the main facet. The ensuing step flow is modified by Au diffusion away from the step edges. Our study highlights key interfacial characteristics for morphological and compositional control of semiconducting nanowire arrays. PMID:23752586

Tunable electronic properties of CdS nanoribbons by edge effects

NASA Astrophysics Data System (ADS)

Ma, Ruican; Zhao, Hui; Wang, Yaping; Ji, Weixiao; Li, Ping

2017-08-01

Based on first-principles calculations, the electronic properties of Cadmium Sulfide nanoribbons (CdSNRs) have been studied with both zigzag (Z-CdSNRs) and armchair shaped edges (A-CdSNRs). For Z-CdSNRs, the structures with both edges decorated by H or F atoms show half-metallic or semiconducting properties, respectively. Only S-dominated edge decorated by H/F atoms, Z-CdSNRs show metallic properties. Only Cd-dominated edge is hydrogenated, Z-CdSNRs can be observed from a metallic to half metallic transition. But instead of fluorinated, the structures show the metallic properties. However, either edge or both edges are hydrogenated or fluorinated, A-CdSNRs exhibit semiconducting properties, and their band gap decreases monotonically with increasing ribbons width (n). When a stress is applied on the half-hydrogenated A-CdSNRs, their band gap displays a steady decrease trend. Moreover, A-CdSNRs are more stable than Z-CdSNRs, while the hydrogenated systems are more stable than fluorinated systems. The results show that different structures of CdSNRs decorated with the different edges can play different nature as semiconducting - half-metallic - metallic properties. The research has important theoretical significance for the electronic design and assembly of CdSNRs structures, and provides a new perspective for the potential application of CdSNRs in nanoelectronics.

Deferred slanted-edge analysis: a unified approach to spatial frequency response measurement on distorted images and color filter array subsets.

PubMed

van den Bergh, F

2018-03-01

The slanted-edge method of spatial frequency response (SFR) measurement is usually applied to grayscale images under the assumption that any distortion of the expected straight edge is negligible. By decoupling the edge orientation and position estimation step from the edge spread function construction step, it is shown in this paper that the slanted-edge method can be extended to allow it to be applied to images suffering from significant geometric distortion, such as produced by equiangular fisheye lenses. This same decoupling also allows the slanted-edge method to be applied directly to Bayer-mosaicked images so that the SFR of the color filter array subsets can be measured directly without the unwanted influence of demosaicking artifacts. Numerical simulation results are presented to demonstrate the efficacy of the proposed deferred slanted-edge method in relation to existing methods.

Reducing contact resistance in graphene devices through contact area patterning.

PubMed

Smith, Joshua T; Franklin, Aaron D; Farmer, Damon B; Dimitrakopoulos, Christos D

2013-04-23

Performance of graphene electronics is limited by contact resistance associated with the metal-graphene (M-G) interface, where unique transport challenges arise as carriers are injected from a 3D metal into a 2D-graphene sheet. In this work, enhanced carrier injection is experimentally achieved in graphene devices by forming cuts in the graphene within the contact regions. These cuts are oriented normal to the channel and facilitate bonding between the contact metal and carbon atoms at the graphene cut edges, reproducibly maximizing "edge-contacted" injection. Despite the reduction in M-G contact area caused by these cuts, we find that a 32% reduction in contact resistance results in Cu-contacted, two-terminal devices, while a 22% reduction is achieved for top-gated graphene transistors with Pd contacts as compared to conventionally fabricated devices. The crucial role of contact annealing to facilitate this improvement is also elucidated. This simple approach provides a reliable and reproducible means of lowering contact resistance in graphene devices to bolster performance. Importantly, this enhancement requires no additional processing steps.

Large Area Atomically Flat Surfaces via Exfoliation of Bulk Bi 2Se 3 Single Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melamed, Celeste L.; Ortiz, Brenden R.; Gorai, Prashun

In this paper, we present an exfoliation method that produces cm 2-area atomically flat surfaces from bulk layered single crystals, with broad applications such as for the formation of lateral heterostructures and for use as substrates for van der Waals epitaxy. Single crystals of Bi 2Se 3 were grown using the Bridgman method and examined with X-ray reciprocal space maps, Auger spectroscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. An indium-bonding exfoliation technique was developed that produces multiple ~100 um thick atomically flat, macroscopic (>1 cm 2) slabs from each Bi 2Se 3 source crystal. Two-dimensional X-ray diffraction and reciprocalmore » space maps confirm the high crystalline quality of the exfoliated surfaces. Atomic force microscopy reveals that the exfoliated surfaces have an average root-mean-square (RMS) roughness of ~0.04 nm across 400 μm 2 scans and an average terrace width of 70 um between step edges. First-principles calculations reveal exfoliation energies of Bi 2Se 3 and a number of other layered compounds, which demonstrate relevance of our method across the field of 2D materials. While many potential applications exist, excellent lattice matching with the III-V alloy space suggests immediate potential for the use of these exfoliated layered materials as epitaxial substrates for photovoltaic development.« less

Large Area Atomically Flat Surfaces via Exfoliation of Bulk Bi 2Se 3 Single Crystals

DOE PAGES

Melamed, Celeste L.; Ortiz, Brenden R.; Gorai, Prashun; ...

2017-09-12

In this paper, we present an exfoliation method that produces cm 2-area atomically flat surfaces from bulk layered single crystals, with broad applications such as for the formation of lateral heterostructures and for use as substrates for van der Waals epitaxy. Single crystals of Bi 2Se 3 were grown using the Bridgman method and examined with X-ray reciprocal space maps, Auger spectroscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. An indium-bonding exfoliation technique was developed that produces multiple ~100 um thick atomically flat, macroscopic (>1 cm 2) slabs from each Bi 2Se 3 source crystal. Two-dimensional X-ray diffraction and reciprocalmore » space maps confirm the high crystalline quality of the exfoliated surfaces. Atomic force microscopy reveals that the exfoliated surfaces have an average root-mean-square (RMS) roughness of ~0.04 nm across 400 μm 2 scans and an average terrace width of 70 um between step edges. First-principles calculations reveal exfoliation energies of Bi 2Se 3 and a number of other layered compounds, which demonstrate relevance of our method across the field of 2D materials. While many potential applications exist, excellent lattice matching with the III-V alloy space suggests immediate potential for the use of these exfoliated layered materials as epitaxial substrates for photovoltaic development.« less

Characterization of Mo/Si multilayer growth on stepped topographies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boogaard, A. J. R. vcan den; Louis, E.; Zoethout, E.

2011-08-31

Mo/Si multilayer mirrors with nanoscale bilayer thicknesses have been deposited on stepped substrate topographies, using various deposition angles. The multilayer morphology at the stepedge region was studied by cross section transmission electron microscopy. A transition from a continuous- to columnar layer morphology is observed near the step-edge, as a function of the local angle of incidence of the deposition flux. Taking into account the corresponding kinetics and anisotropy in layer growth, a continuum model has been developed to give a detailed description of the height profiles of the individual continuous layers. Complementary optical characterization of the multilayer system using amore » microscope operating in the extreme ultraviolet wavelength range, revealed that the influence of the step-edge on the planar multilayer structure is restricted to a region within 300 nm from the step-edge.« less

Trend in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dathar, Gopi Krishna Phani; Shelton Jr, William Allison; Xu, Ye

2012-01-01

Periodic density functional theory (DFT) calculations indicate that the intrinsic activity of Au, Ag, Pt, Pd, Ir, and Ru for the oxygen reduction reaction by Li (Li-ORR) forms a volcano-like trend with respect to the adsorption energy of oxygen, with Pt and Pd being the most active. The trend is based on two mechanisms: the reduction of molecular O{sub 2} on Au and Ag and of atomic O on the remaining metals. Step edges are found to be more active for catalyzing the Li-ORR than close-packed surfaces. Our findings identify important considerations in the design of catalyst-promoted air cathodes formore » nonaqueous Li-air batteries.« less

Direct Growth of Graphene on Silicon by Metal-Free Chemical Vapor Deposition

NASA Astrophysics Data System (ADS)

Tai, Lixuan; Zhu, Daming; Liu, Xing; Yang, Tieying; Wang, Lei; Wang, Rui; Jiang, Sheng; Chen, Zhenhua; Xu, Zhongmin; Li, Xiaolong

2018-06-01

The metal-free synthesis of graphene on single-crystal silicon substrates, the most common commercial semiconductor, is of paramount significance for many technological applications. In this work, we report the growth of graphene directly on an upside-down placed, single-crystal silicon substrate using metal-free, ambient-pressure chemical vapor deposition. By controlling the growth temperature, in-plane propagation, edge-propagation, and core-propagation, the process of graphene growth on silicon can be identified. This process produces atomically flat monolayer or bilayer graphene domains, concave bilayer graphene domains, and bulging few-layer graphene domains. This work would be a significant step toward the synthesis of large-area and layer-controlled, high-quality graphene on single-crystal silicon substrates. [Figure not available: see fulltext.

Anomalous Insulator-Metal Transition in Boron Nitride-Graphene Hybrid Atomic Layers

DTIC Science & Technology

2012-08-13

REPORT Anomalous insulator-metal transition in boron nitride-graphene hybrid atomic layers 14 . ABSTRACT 16. SECURITY CLASSIFICATION OF: The study of...from the DFT calculation. The calculated transmission through a N terminated zigzag edged h-BN nanodomain embedded in graphene is shown in Fig. 14 , with...Energy ε − ε F (eV) 0 0.5 1 1.5 2 Tr an sm is si on FIG. 14 . (Color online) Transmission through a N terminated zigzag edged h-BN nanodomain embedded in

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verzhbitskiy, Ivan A.; Corato, Marzio De; Ruini, Alice

Bottom-up approaches allow the production of ultranarrow and atomically precise graphene nanoribbons (GNRs) with electronic and optical properties controlled by the specific atomic structure. Combining Raman spectroscopy and ab initio simulations, we show that GNR width, edge geometry, and functional groups all influence their Raman spectra. As a result, the low-energy spectral region below 1000 cm –1 is particularly sensitive to edge morphology and functionalization, while the D peak dispersion can be used to uniquely fingerprint the presence of GNRs and differentiates them from other sp 2 carbon nanostructures.

UWB transmitter

DOEpatents

Dallum, Gregory E.; Pratt, Garth C.; Haugen, Peter C.; Romero, Carlos E.

2013-01-15

An ultra-wideband (UWB) dual impulse transmitter is made up of a trigger edge selection circuit actuated by a single trigger input pulse; a first step recovery diode (SRD) based pulser connected to the trigger edge selection circuit to generate a first impulse output; and a second step recovery diode (SRD) based pulser connected to the trigger edge selection circuit in parallel to the first pulser to generate a second impulse output having a selected delay from the first impulse output.

Influence of quantum effects on the parameters of a cold cathode with carbon nanotubes

NASA Astrophysics Data System (ADS)

Glukhova, O. E.; Kolesnikova, A. S.; Slepchenkov, M. M.

2016-01-01

We consider the effect of an external electric field on the parameters of a cold cathode on carbon nanotubes using the quantum-mechanical approach to the description of the interaction of the field with the atomic structure of nanoemitters. It is established for the first time that an increase in the length of the emitting edge of the tube in a field of 10-11 V/nm increases the field emission current of electrons by 3-10%. It is found that in a field of 11 V/nm and higher, atoms of the upper edge of a carbon nanotube are detached with the subsequent destruction of the atomic core.

Image superresolution by midfrequency sparse representation and total variation regularization

NASA Astrophysics Data System (ADS)

Xu, Jian; Chang, Zhiguo; Fan, Jiulun; Zhao, Xiaoqiang; Wu, Xiaomin; Wang, Yanzi

2015-01-01

Machine learning has provided many good tools for superresolution, whereas existing methods still need to be improved in many aspects. On one hand, the memory and time cost should be reduced. On the other hand, the step edges of the results obtained by the existing methods are not clear enough. We do the following work. First, we propose a method to extract the midfrequency features for dictionary learning. This method brings the benefit of a reduction of the memory and time complexity without sacrificing the performance. Second, we propose a detailed wiping-off total variation (DWO-TV) regularization model to reconstruct the sharp step edges. This model adds a novel constraint on the downsampling version of the high-resolution image to wipe off the details and artifacts and sharpen the step edges. Finally, step edges produced by the DWO-TV regularization and the details provided by learning are fused. Experimental results show that the proposed method offers a desirable compromise between low time and memory cost and the reconstruction quality.

Local atomic and electronic structures of epitaxial strained LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Sterbinsky, G. E.; Ryan, P. J.; Kim, J.-W.; Karapetrova, E.; Ma, J. X.; Shi, J.; Woicik, J. C.

2012-01-01

We have examined the atomic and electronic structures of perovskite lanthanum cobaltite (LaCoO3) thin films using Co K-edge x-ray absorption fine structure (XAFS) spectroscopy. Extended XAFS (EXAFS) demonstrates that a large difference between in-plane and out-of-plane Co-O bond lengths results from tetragonal distortion in highly strained films. The structural distortions are strongly coupled to the hybridization between atomic orbitals of the Co and O atoms, as shown by x-ray absorption near edge spectroscopy (XANES). Our results indicate that increased hybridization is not the cause of ferromagnetism in strained LaCoO3 films. Instead, we suggest that the strain-induced distortions of the oxygen octahedra increase the population of eg electrons and concurrently depopulate t2g electrons beyond a stabilization threshold for ferromagnetic order.

Structural, electronic and magnetic properties of carbon doped boron nitride nanowire: Ab initio study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jalilian, Jaafar, E-mail: JaafarJalilian@gmail.com; Kanjouri, Faramarz, E-mail: kanjouri@khu.ac.ir

2016-11-15

Using spin-polarized density functional theory calculations, we demonstrated that carbon doped boron nitride nanowire (C-doped BNNW) has diverse electronic and magnetic properties depending on position of carbon atoms and their percentages. Our results show that only when one carbon atom is situated on the edge of the nanowire, C-doped BNNW is transformed into half-metal. The calculated electronic structure of the C-doped BNNW suggests that doping carbon can induce localized edge states around the Fermi level, and the interaction among localized edge states leads to semiconductor to half-metal transition. Overall, the bond reconstruction causes of appearance of different electronic behavior suchmore » as semiconducting, half-metallicity, nonmagnetic metallic, and ferromagnetic metallic characters. The formation energy of the system shows that when a C atom is doped on surface boron site, system is more stable than the other positions of carbon impurity. Our calculations show that C-doped BNNW may offer unique opportunities for developing nanoscale spintronic materials.« less

Atom-optics knife-edge: Measuring sub-nanokelvin momentum distributions

NASA Astrophysics Data System (ADS)

Ramos, Ramon; Spierings, David; Steinberg, Aephraim

2017-04-01

Temperatures below 1 nanokelvin have been achieved in the recent years, enabling new classes of experiments which benefit from the resulting long coherence times. This achievement comes hand in hand with the challenge of measuring such low temperatures. By employing the equivalent of a knife-edge measurement for matter-waves, we have been able to characterize ultra-low momentum widths. We measured a momentum width corresponding to an effective temperature of 900 +/- 200 pK, only limited by our cooling performance. We show that this technique compares favourably with more traditional methods, which would require expansion times of 100's of ms or frequency stability of 10's of Hz. Finally, we show that the effective knife-edge, created by a potential barrier, begins to become ''blunt'' due to tunneling for thin barriers, and we obtain quantitative agreement with a theoretical model. This method is a useful tool for atomic interferometry and other areas in ultracold atoms where a robust and precise technique for characterizing the momentum distribution is required.

Effect of n = 3 perturbation field amplitudes below the ELM triggering threshold on edge and SOL transport in NSTX

DOE PAGES

J. M. Canik; Lore, J. D.; Ahn, J. -W.; ...

2013-01-12

Here, the pulsed application of n = 3 magnetic perturbation fields with amplitudes below that which triggers ELMs results in distinct, transient responses observable on several edge and divertor diagnostics in NSTX. We refer to these responses as Sub-Threshold Edge Perturbations (STEPs). An analysis of edge measurements suggests that STEPs result in increased transport in the plasma edge and scrape-off layer, which leads to augmentation of the intrinsic strike point splitting due to error fields, i.e., an intensification of the helical divertor footprint flux pattern. These effects are much smaller in magnitude than those of triggered ELMs, and are observedmore » for the duration of the field perturbation measured internal to the vacuum vessel. In addition, STEPs are correlated with changes to the MHD activity, along with transient reductions in the neutron production rate. Ideally the STEPs could be used to provide density control and prevent impurity accumulation, in the same manner that on-demand ELM triggering is used on NSTX, without the impulsive divertor fluxes and potential for damage to plasma facing components associated with ELMs.« less

Temperature-modulated annealing of c-plane sapphire for long-range-ordered atomic steps

NASA Astrophysics Data System (ADS)

Yatsui, Takashi; Kuribara, Kazunori; Sekitani, Tsuyoshi; Someya, Takao; Yoshimoto, Mamoru

2016-03-01

High-quality single-crystalline sapphire is used to prepare various semiconductors because of its thermal stability. Here, we applied the tempering technique, which is well known in the production of chocolate, to prepare a sapphire substrate. Surprisingly, we successfully realised millimetre-range ordering of the atomic step of the sapphire substrate. We also obtained a sapphire atomic step with nanometre-scale uniformity in the terrace width and atomic-step height. Such sapphire substrates will find applications in the preparation of various semiconductors and devices.

Probing the formation mechanism and chemical states of carbon-supported Pt-Ru nanoparticles by in situ X-ray absorption spectroscopy.

PubMed

Hwang, Bing Joe; Chen, Ching-Hsiang; Sarma, Loka Subramanyam; Chen, Jiun-Ming; Wang, Guo-Rung; Tang, Mau-Tsu; Liu, Din-Goa; Lee, Jyh-Fu

2006-04-06

The understanding of the formation mechanism of nanoparticles is essential for the successful particle design and scaling-up process. This paper reports findings of an X-ray absorption spectroscopy (XAS) investigation, comprised of X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) regions, to understand the mechanism of the carbon-supported Pt-Ru nanoparticles (NPs) formation process. We have utilized Watanabe's colloidal reduction method to synthesize Pt-Ru/C NPs. We slightly modified the Watanabe method by introducing a mixing and heat treatment step of Pt and Ru oxidic species at 100 degrees C for 8 h with a view to enhance the mixing efficiency of the precursor species, thereby one can achieve improved homogeneity and atomic distribution in the resultant Pt-Ru/C NPs. During the reduction process, in situ XAS measurements allowed us to follow the evolution of Pt and Ru environments and their chemical states. The Pt LIII-edge XAS indicates that when H2PtCl6 is treated with NaHSO3, the platinum compound is found to be reduced to a Pt(II) form corresponding to the anionic complex [Pt(SO3)4]6-. Further oxidation of this anionic complex with hydrogen peroxide forms dispersed [Pt(OH)6]2- species. Analysis of Ru K-edge XAS results confirms the reduction of RuIIICl3 to [RuII(OH)4]2- species upon addition of NaHSO3. Addition of hydrogen peroxide to [RuII(OH)4]2- causes dehydrogenation and forms RuOx species. Mixing of [Pt(OH)6]2- and RuOx species and heat treatment at 100 degrees C for 8 h produced a colloidal sol containing both Pt and Ru metallic as well as ionic contributions. The reduction of this colloidal mixture at 300 degrees C in hydrogen atmosphere for 2 h forms Pt-Ru nanoparticles as indicated by the presence of Pt and Ru atoms in the first coordination shell. Determination of the alloying extent or atomic distribution of Pt and Ru atoms in the resulting Pt-Ru/C NPs reveals that the alloying extent of Ru (JRu) is greater than that of the alloying extent of Pt (JPt). The XAS results support the Pt-rich core and Ru-rich shell structure with a considerable amount of segregation in the Pt region and with less segregation in the Ru region for the obtained Pt-Ru/C NPs.

Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui

2016-07-21

The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductancemore » observed in recent experiments.« less

Anisotropic Growth of Otavite on Calcite: Implications for Heteroepitaxial Growth Mechanisms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riechers, Shawn L.; Kerisit, Sebastien N.

Elucidating how cation intermixing can affect the mechanisms of heteroepitaxial growth in aqueous media has remained a challenging endeavor. Toward this goal, in situ atomic force microscopy was employed to image the heteroepitaxial growth of otavite (CdCO3) at the (10-14) surface of calcite (CaCO3) single crystals in static aqueous conditions. Heteroepitaxial growth proceeded via spreading of three-dimensional (3D) islands and two-dimensional (2D) atomic layers at low and high initial saturation levels, respectively. Experiments were carried out as a function of applied force and imaging mode thus enabling determination of growth mechanisms unaltered by imaging artifacts. This approach revealed the significantmore » anisotropic nature of heteroepitaxial growth on calcite in both growth modes and its dependence on supersaturation, intermixing, and substrate topography. The 3D islands not only grew preferentially along the [42-1] direction relative to the [010] direction, resulting in rod-like surface precipitates, but also showed clear preference for growth from the island end rich in obtuse/obtuse kink sites. Pinning to step edges was observed to often reverse this tendency. In the 2D growth mode, the relative velocities of acute and obtuse steps were observed to switch between the first and second atomic layers. This phenomenon stemmed from the significant Cd-Ca intermixing in the first layer, despite bulk thermodynamics predicting the formation of almost pure otavite. Composition effects were also responsible for the inability of 3D islands to grow on 2D layers in cases where both modes were observed to occur simultaneously. Overall, the AFM images highlighted the effects of intermixing on heteroepitaxial growth, particularly how it can induce thickness-dependent growth mechanisms at the nanoscale.« less

Temperature dependence of Ti 1s near-edge spectra in Ti-based perovskites: theory and experiment

NASA Astrophysics Data System (ADS)

Shirley, Eric; Cockayne, Eric; Ravel, Bruce; Woicik, Joseph

Ti 1s near-edge spectra (around 4970 eV) in SrTiO3 and PbTiO3 reveal electric-dipole and quadrupole transitions to Ti 3d, 4p and mixed 3d-4p states. Crystal field-split pre-edge features attributed to 1s ->3d transitions are small compared to the main edge jump at the onset of the Ti 4s/4p continuum. Pre-edge and subsequent near-edge features are predicted to be weaker than what is observed, unless one accounts for ferroelectric polarization in PbTiO3 and thermal motion in both compounds. Using density-functional theory molecular dynamics simulations at various temperatures (including sampling two phases of PbTiO3), we capture the statistically averaged root-mean-square deviations of Ti4+ ions from the centers of their oxygen cages. By sampling appropriate snapshots of atomic configurations and averaging Ti 1s absorption spectra computed within a Bethe-Salpeter Equation framework, we obtain absorption spectra that agree well with experiment, including details related to ferroelectric polarization, phase transitions, and fluctuations of atomic coordinates.

Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation

PubMed Central

2014-01-01

In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method. PMID:24899871

Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation.

PubMed

Chen, Chang; Zhang, Jinhu; Dong, Guofeng; Shao, Hezhu; Ning, Bo-Yuan; Zhao, Li; Ning, Xi-Jing; Zhuang, Jun

2014-01-01

In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method.

Imaging initial formation processes of nanobubbles at the graphite-water interface through high-speed atomic force microscopy

NASA Astrophysics Data System (ADS)

Liao, Hsien-Shun; Yang, Chih-Wen; Ko, Hsien-Chen; Hwu, En-Te; Hwang, Ing-Shouh

2018-03-01

The initial formation process of nanobubbles at solid-water interfaces remains unclear because of the limitations of current imaging techniques. To directly observe the formation process, an astigmatic high-speed atomic force microscope (AFM) was modified to enable imaging in the liquid environment. By using a customized cantilever holder, the resonance of small cantilevers was effectively enhanced in water. The proposed high-speed imaging technique yielded highly dynamic quasi-two-dimensional (2D) gas structures (thickness: 20-30 nm) initially at the graphite-water interface. The 2D structures were laterally mobile mainly within certain areas, but occasionally a gas structure might extensively migrate and settle in a new area. The 2D structures were often confined by substrate step edges in one lateral dimension. Eventually, all quasi-2D gas structures were transformed into cap-shaped nanobubbles of higher heights and reduced lateral dimensions. These nanobubbles were immobile and remained stable under continuous AFM imaging. This study demonstrated that nanobubbles could be stably imaged at a scan rate of 100 lines per second (640 μm/s).

Edge profiles in K shell photoabsorption spectra of gaseous hydrides of 3p elements and homologues

NASA Astrophysics Data System (ADS)

Hauko, R.; Gomilšek, J. Padežnik; Kodre, A.; Arčon, I.; Aquilanti, G.

2017-10-01

Photoabsorption spectra of gaseous hydrides of 3p elements (PH3, H2S, HCl) are measured in the energy region of photoexcitations pertaining to K edge. The analysis of the edge profile is extended to hydrides of 4p series (GeH4, AsH3, H2Se, HBr) from an earlier experiment, and to published spectra of 2p hydrides (CH4, NH3, H2O, HF) and noble gases Ar, Kr and Ne and SiH4. The edge profiles are modelled with a linear combination of lorentzian components, describing excitations to individual bound states and to continuum. Transition energies and probabilities are also calculated in the non-relativistic molecular model of the ORCA code, in good agreement with the experiment. Edge profiles in the heavier homologues are closely similar, the symmetry of the molecule governs the transitions to the lowest unoccupied orbitals. In 2p series the effect of the strong nuclear potential prevails. Transitions to higher, atomic-like levels remain very much the same as in free atoms.

Increasing Stability and Activity of Core-Shell Catalysts by Preferential Segregation of Oxide on Edges and Vertexes: Oxygen Reduction on Ti-Au@Pt/C

DOE PAGES

Hu, J.; Wu, L.; Kuttiyiel, K.; ...

2016-06-30

We describe a new class of core-shell nanoparticle catalysts having edges and vertexes covered by refractory metal oxide that preferentially segregates onto these catalyst sites. The monolayer shell is deposited on the oxidefree core atoms. The oxide on edges and vertexes induces high catalyst’s stability and activity. The catalyst and synthesis are exemplified by fabrication of Au nanoparticles doped by Ti atoms that segregate as oxide onto low–coordination sites of edges and vertexes. Pt monolayer shell deposited on Au sites has the mass and specific activities for the oxygen reduction reaction about 13 and 5 times higher than those ofmore » commercial Pt/C catalysts. The durability tests show no activity loss after 10000 potential cycles from 0.6 to 1.0V. The superior activity and durability of the Ti-Au@Pt catalyst originate from protective Ti oxide located at the most dissolution-prone edge and vertex sites, and Au-supported active and stable Pt shell.« less

Computer simulation of concentrated solid solution strengthening

NASA Technical Reports Server (NTRS)

Kuo, C. T. K.; Arsenault, R. J.

1976-01-01

The interaction forces between a straight edge dislocation moving through a three-dimensional block containing a random array of solute atoms were determined. The yield stress at 0 K was obtained by determining the average maximum solute-dislocation interaction force that is encountered by edge dislocation, and an expression relating the yield stress to the length of the dislocation and the solute concentration is provided. The magnitude of the solid solution strengthening due to solute atoms can be determined directly from the numerical results, provided the dislocation line length that moves as a unit is specified.

Photoionization of the Fe lons: Structure of the K-Edge

NASA Technical Reports Server (NTRS)

Palmeri, P.; Mendoza, C.; Kallman, T.; Bautista, M.; White, Nicholas E. (Technical Monitor)

2002-01-01

X-ray absorption and emission features arising from the inner-shell transitions in iron are of practical importance in astrophysics due to the Fe cosmic abundance and to the absence of traits from other elements in the nearby spectrum. As a result, the strengths and energies of such features can constrain the ionization stage, elemental abundance, and column density of the gas in the vicinity of the exotic cosmic objects, e.g. active galactic nuclei (AGN) and galactic black hole candidates. Although the observational technology in X-ray astronomy is still evolving and currently lacks high spectroscopic resolution, the astrophysical models have been based on atomic calculations that predict a sudden and high step-like increase of the cross section at the K-shell threshold (see for instance. New Breit-Pauli R-matrix calculations of the photoionization cross section of the ground states of Fe XVII in the region near the K threshold are presented. They strongly support the view that the previously assumed sharp edge behaviour is not correct. The latter has been caused by the neglect of spectator Auger channels in the decay of the resonances converging to the K threshold. These decay channels include the dominant KLL channels and give rise to constant widths (independent of n). As a consequence, these series display damped Lorentzian components that rapidly blend to impose continuity at threshold, thus reformatting the previously held picture of the edge. Apparent broadened iron edges detected in the spectra of AGN and galactic black hole candidates seem to indicate that these quantum effects may be at least partially responsible for the observed broadening.

Persistent mobility edges and anomalous quantum diffusion in order-disorder separated quantum films

NASA Astrophysics Data System (ADS)

Zhong, Jianxin; Stocks, G. Malcolm

2007-01-01

A concept of order-disorder separated quantum films is proposed for the design of ultrathin quantum films of a few atomic layers thick with unconventional transport properties. The concept is demonstrated through studying an atomic bilayer comprised of an ordered layer and a disordered layer. Without the disordered layer or the ordered layer, the system is a conducting two-dimensional (2D) crystal or an insulating disordered 2D electron system. Without the order-disorder phase separation, a disordered bilayer is insulating under large disorder. In an order-disorder separated atomic bilayer, however, we show that the system behaves remarkably different from conventional ordered or disordered electron systems, exhibiting metal-insulator transitions with persistent mobility edges and superdiffusive anomalous quantum diffusion.

Imaging the atomic structure and local chemistry of platelets in natural type Ia diamond

NASA Astrophysics Data System (ADS)

Olivier, E. J.; Neethling, J. H.; Kroon, R. E.; Naidoo, S. R.; Allen, C. S.; Sawada, H.; van Aken, P. A.; Kirkland, A. I.

2018-03-01

In the past decades, many efforts have been devoted to characterizing {001} platelet defects in type Ia diamond. It is known that N is concentrated at the defect core. However, an accurate description of the atomic structure of the defect and the role that N plays in it is still unknown. Here, by using aberration-corrected transmission electron microscopy and electron energy-loss spectroscopy we have determined the atomic arrangement within platelet defects in a natural type Ia diamond and matched it to a prevalent theoretical model. The platelet has an anisotropic atomic structure with a zigzag ordering of defect pairs along the defect line. The electron energy-loss near-edge fine structure of both carbon K- and nitrogen K-edges obtained from the platelet core is consistent with a trigonal bonding arrangement at interstitial sites. The experimental observations support an interstitial aggregate mode of formation for platelet defects in natural diamond.

Imaging the atomic structure and local chemistry of platelets in natural type Ia diamond.

PubMed

Olivier, E J; Neethling, J H; Kroon, R E; Naidoo, S R; Allen, C S; Sawada, H; van Aken, P A; Kirkland, A I

2018-03-01

In the past decades, many efforts have been devoted to characterizing {001} platelet defects in type Ia diamond. It is known that N is concentrated at the defect core. However, an accurate description of the atomic structure of the defect and the role that N plays in it is still unknown. Here, by using aberration-corrected transmission electron microscopy and electron energy-loss spectroscopy we have determined the atomic arrangement within platelet defects in a natural type Ia diamond and matched it to a prevalent theoretical model. The platelet has an anisotropic atomic structure with a zigzag ordering of defect pairs along the defect line. The electron energy-loss near-edge fine structure of both carbon K- and nitrogen K-edges obtained from the platelet core is consistent with a trigonal bonding arrangement at interstitial sites. The experimental observations support an interstitial aggregate mode of formation for platelet defects in natural diamond.

Oxygen evolution on a SrFeO3 anode - Mechanistic considerations from molecular orbital theory

NASA Technical Reports Server (NTRS)

Mehandru, S. P.; Anderson, Alfred B.

1989-01-01

Various pathways proposed in the literature for the evolution of O2 in electrochemical oxidations are explored using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory and the cluster models of the SrFeO3 surface as a prototype material. Calculations indicate that oxygen atoms can be easily formed on the (100) surface as well as on the edge cation sites of a SrFeO3 anode by the discharge of OH(-), followed by its deprotonation and electron transfer to the electrode. The O atoms can form O2 on the edge and corner sites, where the Fe(4+) is coordinated to four and three bulk oxygen anions, respectively. The calculations strongly disfavor mechanisms involving coupling of oxygen atoms adsorbed on different cations as well as a mechanism featuring an ozone intermediate.

High performance current and spin diode of atomic carbon chain between transversely symmetric ribbon electrodes.

PubMed

Dong, Yao-Jun; Wang, Xue-Feng; Yang, Shuo-Wang; Wu, Xue-Mei

2014-08-21

We demonstrate that giant current and high spin rectification ratios can be achieved in atomic carbon chain devices connected between two symmetric ferromagnetic zigzag-graphene-nanoribbon electrodes. The spin dependent transport simulation is carried out by density functional theory combined with the non-equilibrium Green's function method. It is found that the transverse symmetries of the electronic wave functions in the nanoribbons and the carbon chain are critical to the spin transport modes. In the parallel magnetization configuration of two electrodes, pure spin current is observed in both linear and nonlinear regions. However, in the antiparallel configuration, the spin-up (down) current is prohibited under the positive (negative) voltage bias, which results in a spin rectification ratio of order 10(4). When edge carbon atoms are substituted with boron atoms to suppress the edge magnetization in one of the electrodes, we obtain a diode with current rectification ratio over 10(6).

High performance current and spin diode of atomic carbon chain between transversely symmetric ribbon electrodes

PubMed Central

Dong, Yao-Jun; Wang, Xue-Feng; Yang, Shuo-Wang; Wu, Xue-Mei

2014-01-01

We demonstrate that giant current and high spin rectification ratios can be achieved in atomic carbon chain devices connected between two symmetric ferromagnetic zigzag-graphene-nanoribbon electrodes. The spin dependent transport simulation is carried out by density functional theory combined with the non-equilibrium Green's function method. It is found that the transverse symmetries of the electronic wave functions in the nanoribbons and the carbon chain are critical to the spin transport modes. In the parallel magnetization configuration of two electrodes, pure spin current is observed in both linear and nonlinear regions. However, in the antiparallel configuration, the spin-up (down) current is prohibited under the positive (negative) voltage bias, which results in a spin rectification ratio of order 104. When edge carbon atoms are substituted with boron atoms to suppress the edge magnetization in one of the electrodes, we obtain a diode with current rectification ratio over 106. PMID:25142376

Hα line shape in front of the limiter in the HT-6M tokamak

NASA Astrophysics Data System (ADS)

Wan, Baonian; Li, Jiangang; Luo, Jiarong; Xie, Jikang; Wu, Zhenwei; Zhang, Xianmei; HT-6M Group

1999-11-01

The Hα line shape in front of the limiter in the HT-6M tokamak is analysed by multi-Gaussian fitting. The energy distribution of neutral hydrogen atoms reveals that Hα radiation is contributed by Franck-Condon atoms, atoms reflected at the limiter surface and charge exchange. Multi-Gaussian fitting of the Hα spectral profile indicates contributions of 60% from reflection particles and 40% from molecule dissociation to recycling. Ion temperatures in central regions are obtained from the spectral width of charge exchange components. Dissociation of hydrogen molecules and reflection of particles at the limiter surface are dominant in edge recycling. Reduction of particle reflection at the limiter surface is important for controlling edge recycling. The measured profiles of neutral hydrogen atom density are reproduced by a particle continuity equation and a simplified one dimensional Monte Carlo simulation code.

Nanomedicine photoluminescence crystal-inspired brain sensing approach

NASA Astrophysics Data System (ADS)

Fang, Yan; Wang, Fangzhen; Wu, Rong

2018-02-01

Precision sensing needs to overcome a gap of a single atomic step height standard. In response to the cutting-edge challenge, a heterosingle molecular nanomedicine crystal was developed wherein a nanomedicine crystal height less than 1 nm was designed and selfassembled on a substrate of either a highly ordered and freshly separated graphite or a N-doped silicon with hydrogen bonding by a home-made hybrid system of interacting single bioelectron donor-acceptor and a single biophoton donor-acceptor according to orthogonal mathematical optimization scheme, and an atomic spatial resolution conducting atomic force microscopy (C-AFM) with MHz signal processing by a special transformation of an atomic force microscopy (AFM) and a scanning tunneling microscopy (STM) were employed, wherein a z axis direction UV-VIS laser interferometer and a feedback circuit were used to achieve the minimized uncertainty of a micro-regional structure height and its corresponding local differential conductance quantization (spin state) process was repeatedly measured with a highly time resolution, as well as a pulsed UV-VIS laser micro-photoluminescence (PL) spectrum with a single photon resolution was set up by traceable quantum sensing and metrology relied up a quantum electrical triangle principle. The coupling of a single bioelectron conducting, a single biophoton photoluminescence, a frequency domain temporal spin phase in nanomedicine crystal-inspired sensing methods and sensor technologies were revealed by a combination of C-AFM and PL measurement data-based mathematic analyses1-3, as depicted in Figure 1 and repeated in nanomedicine crystals with a single atomic height. It is concluded that height-current-phase uncertainty correlation pave a way to develop a brain imaging and a single atomic height standard, quantum sensing, national security, worldwide impact1-3 technology and beyond.

Local structure study of (In{sub 0.95−x}Fe{sub x}Cu{sub 0.05}){sub 2}O{sub 3} thin films using x-ray absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Yuan; Xing, Yaya; Ma, Guanxiong

2015-07-15

The (In{sub 0.95−x}Fe{sub x}Cu{sub 0.05}){sub 2}O{sub 3} (x = 0.06, 0.08, 0.15, and 0.20) films prepared by RF-magnetron sputtering were investigated by the combination of x-ray absorption spectroscopy (XAS) at Fe, Cu, and O K-edge. Although the Fe and O K-edge XAS spectra show that the Fe atoms substitute for the In sites of In{sub 2}O{sub 3} lattice for all the films, the Cu K-edge XAS spectra reveal that the codoped Cu atoms are separated to form the Cu metal clusters. After being annealed in air, the Fe atoms are still substitutionally incorporated into the In{sub 2}O{sub 3} lattice, while the Cumore » atoms form the CuO secondary phases. With the increase of Fe concentration, the bond length R{sub Fe-O} shortens and the Debye–Waller factor σ{sup 2}{sub Fe-O} increases in the first coordination shell of Fe, which are attributed to the relaxation of oxygen environment around the substitutional Fe ions. The forming of Cu relating secondary phases in the films is due to high ionization energy of Cu atoms, leading that the Cu atoms are energetically much harder to be oxidized to substitute for the In sites of In{sub 2}O{sub 3} lattice than Fe atoms. These results provide new experimental guidance in the preparation of the codoped In{sub 2}O{sub 3} based dilute magnetic oxides.« less

Line-edge quality optimization of electron beam resist for high-throughput character projection exposure utilizing atomic force microscope analysis

NASA Astrophysics Data System (ADS)

Ikeno, Rimon; Mita, Yoshio; Asada, Kunihiro

2017-04-01

High-throughput electron-beam lithography (EBL) by character projection (CP) and variable-shaped beam (VSB) methods is a promising technique for low-to-medium volume device fabrication with regularly arranged layouts, such as standard-cell logics and memory arrays. However, non-VLSI applications like MEMS and MOEMS may not fully utilize the benefits of CP method due to their wide variety of layout figures including curved and oblique edges. In addition, the stepwise shapes that appear on such irregular edges by VSB exposure often result in intolerable edge roughness, which may degrade performances of the fabricated devices. In our former study, we proposed a general EBL methodology for such applications utilizing a combination of CP and VSB methods, and demonstrated its capabilities in electron beam (EB) shot reduction and edge-quality improvement by using a leading-edge EB exposure tool, ADVANTEST F7000S-VD02, and high-resolution Hydrogen Silsesquioxane resist. Both scanning electron microscope and atomic force microscope observations were used to analyze quality of the resist edge profiles to determine the influence of the control parameters used in the exposure-data preparation process. In this study, we carried out detailed analysis of the captured edge profiles utilizing Fourier analysis, and successfully distinguish the systematic undulation by the exposed CP character profiles from random roughness components. Such capability of precise edge-roughness analysis is useful to our EBL methodology to maintain both the line-edge quality and the exposure throughput by optimizing the control parameters in the layout data conversion.

3D road marking reconstruction from street-level calibrated stereo pairs

NASA Astrophysics Data System (ADS)

Soheilian, Bahman; Paparoditis, Nicolas; Boldo, Didier

This paper presents an automatic approach to road marking reconstruction using stereo pairs acquired by a mobile mapping system in a dense urban area. Two types of road markings were studied: zebra crossings (crosswalks) and dashed lines. These two types of road markings consist of strips having known shape and size. These geometric specifications are used to constrain the recognition of strips. In both cases (i.e. zebra crossings and dashed lines), the reconstruction method consists of three main steps. The first step extracts edge points from the left and right images of a stereo pair and computes 3D linked edges using a matching process. The second step comprises a filtering process that uses the known geometric specifications of road marking objects. The goal is to preserve linked edges that can plausibly belong to road markings and to filter others out. The final step uses the remaining linked edges to fit a theoretical model to the data. The method developed has been used for processing a large number of images. Road markings are successfully and precisely reconstructed in dense urban areas under real traffic conditions.

Recent Results from Epitaxial Growth on Step Free 4H-SiC Mesas

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Trunek, Andrew J.; Spry, David J.; Powell, J. Anthony; Du, Hui; Skowronski, Marek; Bassim, Nabil D.; Mastro, Michael A.; Twigg, Mark E.; Holm, Ronald T.;

Silver binding in argentiferous manganese oxide minerals investigated by synchrotron radiation X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Fan, Chenzi; Li, Qiaoying; Chu, Binbin; Lu, Guohui; Gao, Yuhong; Xu, Lingxiao

2018-02-01

The knowledge of the nature of silver occurrence and sites in argentiferous manganese oxides is significant for developing better process to extract silver from manganese-silver ores. Synchrotron radiation has been used to collect Ag K-edge X-ray absorption spectroscopy of three natural and five synthetic samples of silver-containing manganese oxide, basically in the phases of tunnel-type cryptomelane or todorokite and layer-type birnessite or chalcophanite. Data were also gathered on five standards including Ag foil, Ag2O, Ag2SO4, Ag2CO3, and AgNO3 to compare the local environments of Ag atoms with the samples. Ag K-edge XANES studies show that Ag is present in most of the samples in Ag+ oxidation state, except in the Ag-Tod sample through annealing step in the form of Ag0 nanoparticles which are also identified by TEM. The natural samples from Xiangguang manganese-silver ores exhibit similar coordination distances as the corresponding tunnel or layer structured synthetic samples. In the argentiferous cryptomelanes, silver cations do not occupy the tunnel centers like K+, but rather place on the common face sites of the cubic cage formed by MnO6 octahedra, coordinated with about four oxygen anions at 2.4 Å bond distances proved by the EXAFS results. In the silver-exchanged birnessites or natural argentiferous chalcophanite, silver cations probably occupy a tetrahedral coordination to interlayer O atoms and a position located above or below the vacant cavities in the Mn octahedra layers.

Direct observation of mineral–organic composite formation reveals occlusion mechanism

DOE PAGES

Cho, Kang Rae; Kim, Yi -Yeoun; Yang, Pengcheng; ...

2016-01-06

Manipulation of inorganic materials with organic macromolecules enables organisms to create biominerals such as bones and seashells, where occlusion of biomacromolecules within individual crystals generates superior mechanical properties. Current understanding of this process largely comes from studying the entrapment of micron-size particles in cooling melts. Here, by investigating micelle incorporation in calcite with atomic force microscopy and micromechanical simulations, we show that different mechanisms govern nanoscale occlusion. By simultaneously visualizing the micelles and propagating step edges, we demonstrate that the micelles experience significant compression during occlusion, which is accompanied by cavity formation. This generates local lattice strain, leading to enhancedmore » mechanical properties. Furthermore, these results give new insight into the formation of occlusions in natural and synthetic crystals, and will facilitate the synthesis of multifunctional nanocomposite crystals.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Occena, J.; Jen, T.; Rizzi, E. E.

We have examined the influence of bismuth (Bi) and nitrogen (N) fluxes on N and Bi incorporation during molecular-beam epitaxy of GaAs 1-x-yN xBi y alloys. The incorporation of Bi is found to be independent of N flux, while the total N incorporation and the fraction of N atoms occupying non-substitutional lattice sites increase with increasing Bi flux. A comparison of channeling nuclear reaction analysis along the [100], [110], and [111] directions with Monte Carlo-Molecular Dynamics simulations indicates that the non-substitutional N primarily incorporate as (N-As) As interstitial complexes. We discuss the influence of Bi adatoms on the formation ofmore » arsenic-terminated [110]-oriented step-edges and the resulting enhancement in total N incorporation via the formation of additional (N-As) As.« less

Bi-enhanced N incorporation in GaAsNBi alloys

NASA Astrophysics Data System (ADS)

Occena, J.; Jen, T.; Rizzi, E. E.; Johnson, T. M.; Horwath, J.; Wang, Y. Q.; Goldman, R. S.

2017-06-01

We have examined the influence of bismuth (Bi) and nitrogen (N) fluxes on N and Bi incorporation during molecular-beam epitaxy of GaAs1-x-yNxBiy alloys. The incorporation of Bi is found to be independent of N flux, while the total N incorporation and the fraction of N atoms occupying non-substitutional lattice sites increase with increasing Bi flux. A comparison of channeling nuclear reaction analysis along the [100], [110], and [111] directions with Monte Carlo-Molecular Dynamics simulations indicates that the non-substitutional N primarily incorporate as (N-As)As interstitial complexes. We discuss the influence of Bi adatoms on the formation of arsenic-terminated [110]-oriented step-edges and the resulting enhancement in total N incorporation via the formation of additional (N-As)As.

Magnesium K-Edge NEXAFS Spectroscopy of Chlorophyll a in Solution.

PubMed

Witte, Katharina; Streeck, Cornelia; Mantouvalou, Ioanna; Suchkova, Svetlana A; Lokstein, Heiko; Grötzsch, Daniel; Martyanov, Wjatscheslav; Weser, Jan; Kanngießer, Birgit; Beckhoff, Burkhard; Stiel, Holger

2016-11-17

The interaction of the central magnesium atom of chlorophyll a (Chl a) with the carbon and nitrogen backbone was investigated by magnesium K near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in fluorescence detection mode. A crude extract of Chl a was measured as a 1 × 10 -2 mol/L ethanol solution (which represents an upper limit of concentration without aggregation) and as dried droplets. For the first time, the investigation of Mg bound to Chl a in a liquid environment by means of X-ray absorption spectroscopy is demonstrated. A pre-edge feature in the dissolved as well as in dried Chl a NEXFAS spectra has been identified as a characteristic transition originating from Mg in the Chl a molecule. This result is confirmed by theoretical DFT calculations leading to molecular orbitals (MO) which are mainly situated on the magnesium atom and nitrogen and carbon atoms from the pyrrole rings. The description is the first referring to the MO distribution with respect to the central Mg ion of Chl a and the surrounding atoms. On this basis, new approaches for the investigations of dynamic processes of molecules in solution and structure-function relationships of photosynthetic pigments and pigment-protein complexes in their native environment can be developed.

Photon counting x-ray imaging with K-edge filtered x-rays: A simulation study.

PubMed

Atak, Haluk; Shikhaliev, Polad M

2016-03-01

In photon counting (PC) x-ray imaging and computed tomography (CT), the broad x-ray spectrum can be split into two parts using an x-ray filter with appropriate K-edge energy, which can improve material decomposition. Recent experimental study has demonstrated substantial improvement in material decomposition with PC CT when K-edge filtered x-rays were used. The purpose of the current work was to conduct further investigations of the K-edge filtration method using comprehensive simulation studies. The study was performed in the following aspects: (1) optimization of the K-edge filter for a particular imaging configuration, (2) effects of the K-edge filter parameters on material decomposition, (3) trade-off between the energy bin separation, tube load, and beam quality with K-edge filter, (4) image quality of general (unsubtracted) images when a K-edge filter is used to improve dual energy (DE) subtracted images, and (5) improvements with K-edge filtered x-rays when PC detector has limited energy resolution. The PC x-ray images of soft tissue phantoms with 15 and 30 cm thicknesses including iodine, CaCO3, and soft tissue contrast materials, were simulated. The signal to noise ratio (SNR) of the contrast elements was determined in general and material-decomposed images using K-edge filters with different atomic numbers and thicknesses. The effect of the filter atomic number and filter thickness on energy separation factor and SNR was determined. The boundary conditions for the tube load and halfvalue layer were determined when the K-edge filters are used. The material-decomposed images were also simulated using PC detector with limited energy resolution, and improvements with K-edge filtered x-rays were quantified. The K-edge filters with atomic numbers from 56 to 71 and K-edge energies 37.4-63.4 keV, respectively, can be used for tube voltages from 60 to 150 kVp, respectively. For a particular tube voltage of 120 kVp, the Gd and Ho were the optimal filter materials to achieve highest SNR. For a particular K-edge filter of Gd and tube voltage of 120 kVp, the filter thickness 0.6 mm provided maximum SNR for considered imaging applications. While K-edge filtration improved SNR of CaCO3 and iodine by 41% and 36%, respectively, in DE subtracted images, it did not deteriorate SNR in general images. For x-ray imaging with nonideal PC detector, the positive effect of the K-edge filter was increased when FWHM energy resolution was degraded, and maximum improvement was at 60% FWHM. This study has shown that K-edge filtered x-rays can provide substantial improvements of material selective PC x-ray and CT imaging for nearly all imaging applications using 60-150 kVp tube voltages. Potential limitations such as tube load, beam hardening, and availability of filter material were shown to not be critical.

Formation of Stone-Wales edge: Multistep reconstruction and growth mechanisms of zigzag nanographene.

PubMed

Dang, Jing-Shuang; Wang, Wei-Wei; Zheng, Jia-Jia; Nagase, Shigeru; Zhao, Xiang

2017-10-05

Although the existence of Stone-Wales (5-7) defect at graphene edge has been clarified experimentally, theoretical study on the formation mechanism is still imperfect. In particular, the regioselectivity of multistep reactions at edge (self-reconstruction and growth with foreign carbon feedstock) is essential to understand the kinetic behavior of reactive boundaries but investigations are still lacking. Herein, by using finite-sized models, multistep reconstructions and carbon dimer additions of a bared zigzag edge are introduced using density functional theory calculations. The zigzag to 5-7 transformation is proved as a site-selective process to generate alternating 5-7 pairs sequentially and the first step with largest barrier is suggested as the rate-determining step. Conversely, successive C 2 insertions on the active edge are calculated to elucidate the formation of 5-7 edge during graphene growth. A metastable intermediate with a triple sequentially fused pentagon fragment is proved as the key structure for 5-7 edge formation. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes.

PubMed

Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

2015-10-05

First-principles calculations of the atomic and electronic structure of double-wall nanotubes (DWNTs) of α-V2 O5 are performed. Relaxation of the DWNT structure leads to the formation of two types of local regions: 1) bulk-type regions and 2) puckering regions. Calculated total density of states (DOS) of DWNTs considerably differ from that of single-wall nanotubes and the single layer, as well as from the DOS of the bulk and double layer. Small shoulders that appear on edges of valence and conduction bands result in a considerable decrease in the band gaps of the DWNTs (up to 1 eV relative to the single-layer gaps). The main reason for this effect is the shift of the inner- and outer-wall DOS in opposite directions on the energetic scale. The electron density corresponding to shoulders at the conduction-band edges is localized on vanadium atoms of the bulk-type regions, whereas the electron density corresponding to shoulders at the valence-band edges belongs to oxygen atoms of both regions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersen, Amity; Kathmann, Shawn M.; Lilga, Michael A.

2011-04-15

Periodic density functional theory calculations were performed to investigate the interaction that potassium with the Mo and S edges of the MoS2(100) surface. Both neutral and cationic (+1) charged potassium-promoted systems at different sulfur coverages were considered. Our calculations indicate that the potassium atom readily donates its single 4s valence electron to the MoS2 structure for the neutral potassium-promoted system, and the neutral and cationic potassium-promoted systems demonstrate a similar adsorption behavior. Moreover, potassium changes the magnetic properties known to occur at the metallic edge surface, which have implications for electron spin dependent surface characterization methods (i.e., electron spin/paramagnetic spectroscopy).more » Potassium in both the neutral and cationic systems tends to maximize its interactions with the available sulfur atoms at the edge surface, preferring sites over four-fold S hollows on fully sulfided Mo and S edges and over the interstitial gap where two to four edge surface S atoms are available for coordination. As the potassium coverage increases, the adsorption energy per potassium atom, surface work function, and transfer of the K 4s electron to the MoS2(100) surface decreases, which is in line with an increased metallization of the potassium adlayer. The potassium adlayer tends to form chains along the interstitial with K-K distances ~1 Å, which is notably less than those of bulk bcc K metal (4.61 Å). Density of states for the potassium-saturated surface suggests enhanced involvement of broad K 3d states beginning just above the Fermi level. Potassium-promotion of MoS2(100) has implications for alcohol catalysis: increasing the surface basicity by increasing the electron charge of the surface, providing hydrogenation-promoting CO site, blocking edge surface that dissociate CO and lead to methanation, and limiting H2 dissociative adsorption to the edge surface and possibly inhibiting the H2 dissociative adsorption via s character electron repulsion. This research was performed in part using the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory, a U.S. Department of Energy (DOE) national scientific user facility located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE.« less

Does my step look big in this? A visual illusion leads to safer stepping behaviour.

PubMed

Elliott, David B; Vale, Anna; Whitaker, David; Buckley, John G

2009-01-01

Tripping is a common factor in falls and a typical safety strategy to avoid tripping on steps or stairs is to increase foot clearance over the step edge. In the present study we asked whether the perceived height of a step could be increased using a visual illusion and whether this would lead to the adoption of a safer stepping strategy, in terms of greater foot clearance over the step edge. The study also addressed the controversial question of whether motor actions are dissociated from visual perception. 21 young, healthy subjects perceived the step to be higher in a configuration of the horizontal-vertical illusion compared to a reverse configuration (p = 0.01). During a simple stepping task, maximum toe elevation changed by an amount corresponding to the size of the visual illusion (p<0.001). Linear regression analyses showed highly significant associations between perceived step height and maximum toe elevation for all conditions. The perceived height of a step can be manipulated using a simple visual illusion, leading to the adoption of a safer stepping strategy in terms of greater foot clearance over a step edge. In addition, the strong link found between perception of a visual illusion and visuomotor action provides additional support to the view that the original, controversial proposal by Goodale and Milner (1992) of two separate and distinct visual streams for perception and visuomotor action should be re-evaluated.

First principles study on the electronic structures and transport properties of armchair/zigzag edge hybridized graphene nanoribbons

NASA Astrophysics Data System (ADS)

Yi, Xiuying; Long, Mengqiu; Liu, Anhua; Li, Mingjun; Xu, Hui

2018-05-01

Graphene nanoribbons (GNRs) can be mainly classified into armchair graphene nanoribbons (aGNRs) and zigzag graphene nanoribbons (zGNRs) by different edge chiral directions. In this work, by introducing Stone-Wales defects on the edges of the V-shaped aGNRs, we propose a kind of armchair/zigzag edge hybridized GNRs (a/zHGNRs) and using the density functional theory and the nonequilibrium Green's function method, the band structures and electronic transport properties of the a/zHGNRs have been calculated. Our results show that an indirect bandgap appears in the band structures of the a/zHGNRs, which is very different from the direct bandgap of aGNRs and gapless of zGNRs. We also find that the valance band is mainly derived from the armchair partial atoms on the hybridized edge, while the conduction band comes mainly from the zigzag partial atoms of the hybridized edge. Meanwhile, the bandgap also oscillates with a period of three when the ribbon width increases. In addition, our quantum transport calculations show that there is a remarkable transition between the semiconductor and the metal with different ribbon widths in the a/zHGNRs devices, and the corresponding physical analysis is given.

Surface mass diffusion over an extended temperature range on Pt(111)

NASA Astrophysics Data System (ADS)

Rajappan, M.; Swiech, W.; Ondrejcek, M.; Flynn, C. P.

2007-06-01

Surface mass diffusion is investigated on Pt(111) at temperatures in the range 710-1220 K. This greatly extends the range over which diffusion is known from step fluctuation spectroscopy (SFS). In the present research, a beam of Pt- self-ions is employed to create a suitable structure on step edges. The surface mass diffusion coefficients then follow from the decay of Fourier components observed by low-energy electron microscopy (LEEM) at selected annealing temperatures. The results agree with SFS values where they overlap, and continue smoothly to low temperature. This makes it unlikely that diffusion along step edges plays a major role in step edge relaxation through the temperature range studied. The surface mass diffusion coefficient for the range 710-1520 K deduced from the present work, together with previous SFS data, is Ds = 4 × 10-3 exp(-1.47 eV/kBT) cm2 s-1.

36 CFR 1192.25 - Doors, steps and thresholds.

Code of Federal Regulations, 2011 CFR

2011-07-01

...) Contrast. All step edges, thresholds, and the boarding edge of ramps or lift platforms shall have a band of... lift or ramp surface, either light-on-dark or dark-on-light. (c) Door height. For vehicles in excess of 22 feet in length, the overhead clearance between the top of the door opening and the raised lift...

36 CFR 1192.25 - Doors, steps and thresholds.

Code of Federal Regulations, 2010 CFR

2010-07-01

...) Contrast. All step edges, thresholds, and the boarding edge of ramps or lift platforms shall have a band of... lift or ramp surface, either light-on-dark or dark-on-light. (c) Door height. For vehicles in excess of 22 feet in length, the overhead clearance between the top of the door opening and the raised lift...

Moiré edge states in twisted graphene nanoribbons

NASA Astrophysics Data System (ADS)

Fleischmann, M.; Gupta, R.; Weckbecker, D.; Landgraf, W.; Pankratov, O.; Meded, V.; Shallcross, S.

2018-05-01

The edge physics of graphene based systems is well known to be highly sensitive to the atomic structure at the boundary, with localized zero mode edge states found only on the zigzag-type termination of the lattice. Here we demonstrate that the graphene twist bilayer supports an additional class of edge states, that (i) are found for all edge geometries and thus are robust against edge roughness, (ii) occur at energies coinciding with twist induced Van Hove singularities in the bulk and (iii) possess an electron density strongly modulated by the moiré lattice. Interestingly, these "moiré edge states" exist only for certain lattice commensurations and thus the edge physics of the twist bilayer is, in dramatic contrast to that of the bulk, not uniquely determined by the twist angle.

Neutral recycling effects on ITG turbulence

DOE PAGES

Stotler, D. P.; Lang, J.; Chang, C. S.; ...

2017-07-04

Here, the effects of recycled neutral atoms on tokamak ion temperature gradient (ITG) driven turbulence have been investigated in a steep edge pedestal, magnetic separatrix configuration, with the full-f edge gryokinetic code XGC1. An adiabatic electron model has been used; hence, the impacts of neutral particles and turbulence on the density gradient are not considered, nor are electromagnetic turbulence effects. The neutral atoms enhance the ITG turbulence, first, by increasing the ion temperature gradient in the pedestal via the cooling effects of charge exchange and, second, by a relative reduction in themore » $$E\\times B$$ shearing rate.« less

Growing Cutting-edge X-ray Optics

ScienceCinema

Conley, Ray

2018-03-02

Ever imagined that an Xbox controller could help open a window into a world spanning just one billionth of a meter? Brookhaven Lab's Ray Conley grows cutting-edge optics called multilayer Laue lenses (MLL) one atomic layer at a time to focus high-energy x-rays to within a single nanometer. To achieve this focusing feat, Ray uses a massive, custom-built atomic deposition device, an array of computers, and a trusty Xbox controller. These lenses will be deployed at the Lab's National Synchrotron Light Source II, due to begin shining super-bright light on pressing scientific puzzles in 2015.

Neutral recycling effects on ITG turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stotler, D. P.; Lang, J.; Chang, C. S.

Here, the effects of recycled neutral atoms on tokamak ion temperature gradient (ITG) driven turbulence have been investigated in a steep edge pedestal, magnetic separatrix configuration, with the full-f edge gryokinetic code XGC1. An adiabatic electron model has been used; hence, the impacts of neutral particles and turbulence on the density gradient are not considered, nor are electromagnetic turbulence effects. The neutral atoms enhance the ITG turbulence, first, by increasing the ion temperature gradient in the pedestal via the cooling effects of charge exchange and, second, by a relative reduction in themore » $$E\\times B$$ shearing rate.« less

Nucleation and growth of order in Cu(3)Au (111) films

NASA Astrophysics Data System (ADS)

Bonham, Scott William

The present work epitaxial investigated two types of ordering phenomena using films of Cusb3Au, the order-disorder phase transition on the (111) crystal surface, and preferential selection of one of two possible stacking domains. Cusb3Au has long been a model system for studying order-disorder phase transition. Bulk material exhibits a discontinuous transition while the surfaces exhibit continuos transitions and the long-range order parameter S is proportional to (Tsb{c}-T)sp{beta}, where Tsb{c} is the critical temperature. The transition of the (111) surface is studied with qualitative reflection high-energy electron diffraction (RHEED), which is sensitive to only the first few atomic layers. This work significantly improves on an earlier study through both improved data collection and more comprehensive data analysis. The measured value of beta =0.50± 0.02 agrees with both the earlier measurements and with predictions of mean field theory. In addition, data on surface defects during the transition and on the kinetics of ordering are presented. During epitaxial growth of (111) face-centered cubic crystal films, such as disordered Cusb3Au, there are two possible ways that successive layers can be laid down, leading to two types of stacking domains. However, a small vicinal miscut (0.5sp° {-}1sp° ) of the crystal surface introduces step edges that change nucleation preferences of the domains, resulting in one being preferred over the other by ratios up to 700:1. Fifteen samples were measured and this preference has been found to depend systematically and strongly on the magnitude and direction of the sample miscut. A qualitative RHEED study confirms that a preference for one of the stacking senses is present after deposition of a few monlolayers of Cusb3Au. The observed behavior of the film can be explained by a model in which Cu and Au atoms minimize their number of Nb nearest neighbors when growing over the Nb step edges. This represents both a discovery of a new phenomena in epitaxial nucleation and a technique for the production of improved epitaxial films.

Three-dimensional profile extraction from CD-SEM image and top/bottom CD measurement by line-edge roughness analysis

NASA Astrophysics Data System (ADS)

Yamaguchi, Atsuko; Ohashi, Takeyoshi; Kawasaki, Takahiro; Inoue, Osamu; Kawada, Hiroki

2013-04-01

A new method for calculating critical dimension (CDs) at the top and bottom of three-dimensional (3D) pattern profiles from a critical-dimension scanning electron microscope (CD-SEM) image, called as "T-sigma method", is proposed and evaluated. Without preparing a library of database in advance, T-sigma can estimate a feature of a pattern sidewall. Furthermore, it supplies the optimum edge-definition (i.e., threshold level for determining edge position from a CDSEM signal) to detect the top and bottom of the pattern. This method consists of three steps. First, two components of line-edge roughness (LER); noise-induced bias (i.e., LER bias) and unbiased component (i.e., bias-free LER) are calculated with set threshold level. Second, these components are calculated with various threshold values, and the threshold-dependence of these two components, "T-sigma graph", is obtained. Finally, the optimum threshold value for the top and the bottom edge detection are given by the analysis of T-sigma graph. T-sigma was applied to CD-SEM images of three kinds of resist-pattern samples. In addition, reference metrology was performed with atomic force microscope (AFM) and scanning transmission electron microscope (STEM). Sensitivity of CD measured by T-sigma to the reference CD was higher than or equal to that measured by the conventional edge definition. Regarding the absolute measurement accuracy, T-sigma showed better results than the conventional definition. Furthermore, T-sigma graphs were calculated from CD-SEM images of two kinds of resist samples and compared with corresponding STEM observation results. Both bias-free LER and LER bias increased as the detected edge point moved from the bottom to the top of the pattern in the case that the pattern had a straight sidewall and a round top. On the other hand, they were almost constant in the case that the pattern had a re-entrant profile. T-sigma will be able to reveal a re-entrant feature. From these results, it is found that T-sigma method can provide rough cross-sectional pattern features and achieve quick, easy and accurate measurements of top and bottom CD.

Identification of B-K near edge x-ray absorption fine structure peaks of boron nitride thin films prepared by sputtering deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niibe, Masahito; Miyamoto, Kazuyoshi; Mitamura, Tohru

2010-09-15

Four {pi}{sup *} resonance peaks were observed in the B-K near edge x-ray absorption fine structure spectra of boron nitride thin films prepared by magnetron sputtering. In the past, these peaks have been explained as the K-absorption of boron atoms, which are present in environment containing nitrogen vacancies, the number of which is 1-3 corresponding to the three peaks at higher photon energy. However, the authors found that there was a strong correlation between the intensities of these three peaks and that of O-K absorption after wide range scanning and simultaneous measurement of nitrogen and oxygen K-absorptions of the BNmore » films. Therefore, the authors conclude that these three peaks at the higher energy side correspond to boron atoms bound to one-to-three oxygen atoms instead of three nitrogen atoms surrounding the boron atom in the h-BN structure. The result of the first-principles calculation with a simple cluster model supported the validity of this explanation.« less

Theoretical study of the influence of the electric field on the electronic properties of armchair boron nitride nanoribbon

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2014-11-01

We have investigated the electronic properties of A-BNNRs in the external electric field using third nearest neighbor tight binding approximation including edge effects. We found that the dependence of on-site energy to the external electric field for edge atoms and center part atoms is different. By comparing the band structure in the different fields, several differences are clearly seen such as modification of energy dispersions, creation of additional band edge states and band gap reduction. By increasing the electric field the band gap reduces linearly until reaches zero and BNNRs with larger width are more sensitive than small ones. All changes in the band structure are directly reflected in the DOS spectrum. The numbers and the energies of the DOS peaks are dependent on the electric field strength.

A cortical edge-integration model of object-based lightness computation that explains effects of spatial context and individual differences

PubMed Central

Rudd, Michael E.

2014-01-01

Previous work has demonstrated that perceived surface reflectance (lightness) can be modeled in simple contexts in a quantitatively exact way by assuming that the visual system first extracts information about local, directed steps in log luminance, then spatially integrates these steps along paths through the image to compute lightness (Rudd and Zemach, 2004, 2005, 2007). This method of computing lightness is called edge integration. Recent evidence (Rudd, 2013) suggests that human vision employs a default strategy to integrate luminance steps only along paths from a common background region to the targets whose lightness is computed. This implies a role for gestalt grouping in edge-based lightness computation. Rudd (2010) further showed the perceptual weights applied to edges in lightness computation can be influenced by the observer's interpretation of luminance steps as resulting from either spatial variation in surface reflectance or illumination. This implies a role for top-down factors in any edge-based model of lightness (Rudd and Zemach, 2005). Here, I show how the separate influences of grouping and attention on lightness can be modeled in tandem by a cortical mechanism that first employs top-down signals to spatially select regions of interest for lightness computation. An object-based network computation, involving neurons that code for border-ownership, then automatically sets the neural gains applied to edge signals surviving the earlier spatial selection stage. Only the borders that survive both processing stages are spatially integrated to compute lightness. The model assumptions are consistent with those of the cortical lightness model presented earlier by Rudd (2010, 2013), and with neurophysiological data indicating extraction of local edge information in V1, network computations to establish figure-ground relations and border ownership in V2, and edge integration to encode lightness and darkness signals in V4. PMID:25202253

A cortical edge-integration model of object-based lightness computation that explains effects of spatial context and individual differences.

PubMed

Rudd, Michael E

2014-01-01

Previous work has demonstrated that perceived surface reflectance (lightness) can be modeled in simple contexts in a quantitatively exact way by assuming that the visual system first extracts information about local, directed steps in log luminance, then spatially integrates these steps along paths through the image to compute lightness (Rudd and Zemach, 2004, 2005, 2007). This method of computing lightness is called edge integration. Recent evidence (Rudd, 2013) suggests that human vision employs a default strategy to integrate luminance steps only along paths from a common background region to the targets whose lightness is computed. This implies a role for gestalt grouping in edge-based lightness computation. Rudd (2010) further showed the perceptual weights applied to edges in lightness computation can be influenced by the observer's interpretation of luminance steps as resulting from either spatial variation in surface reflectance or illumination. This implies a role for top-down factors in any edge-based model of lightness (Rudd and Zemach, 2005). Here, I show how the separate influences of grouping and attention on lightness can be modeled in tandem by a cortical mechanism that first employs top-down signals to spatially select regions of interest for lightness computation. An object-based network computation, involving neurons that code for border-ownership, then automatically sets the neural gains applied to edge signals surviving the earlier spatial selection stage. Only the borders that survive both processing stages are spatially integrated to compute lightness. The model assumptions are consistent with those of the cortical lightness model presented earlier by Rudd (2010, 2013), and with neurophysiological data indicating extraction of local edge information in V1, network computations to establish figure-ground relations and border ownership in V2, and edge integration to encode lightness and darkness signals in V4.

An x-ray absorption spectroscopy study of Ni-Mn-Ga shape memory alloys.

PubMed

Sathe, V G; Dubey, Aditi; Banik, Soma; Barman, S R; Olivi, L

2013-01-30

The austenite to martensite phase transition in Ni-Mn-Ga ferromagnetic shape memory alloys was studied by extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) spectroscopy. The spectra at all the three elements', namely, Mn, Ga and Ni, K-edges in several Ni-Mn-Ga samples (with both Ni and Mn excess) were analyzed at room temperature and low temperatures. The EXAFS analysis suggested a displacement of Mn and Ga atoms in opposite direction with respect to the Ni atoms when the compound transforms from the austenite phase to the martensite phase. The first coordination distances around the Mn and Ga atoms remained undisturbed on transition, while the second and subsequent shells showed dramatic changes indicating the presence of a modulated structure. The Mn rich compounds showed the presence of antisite disorder of Mn and Ga. The XANES results showed remarkable changes in the unoccupied partial density of states corresponding to Mn and Ni, while the electronic structure of Ga remained unperturbed across the martensite transition. The post-edge features in the Mn K-edge XANES spectra changed from a double peak like structure to a flat peak like structure upon phase transition. The study establishes strong correlation between the crystal structure and the unoccupied electronic structure in these shape memory alloys.

Investigation of the impact of high liquid viscosity on jet atomization in crossflow via high-fidelity simulations

NASA Astrophysics Data System (ADS)

Li, Xiaoyi; Gao, Hui; Soteriou, Marios C.

2017-08-01

Atomization of extremely high viscosity liquid can be of interest for many applications in aerospace, automotive, pharmaceutical, and food industries. While detailed atomization measurements usually face grand challenges, high-fidelity numerical simulations offer the advantage to comprehensively explore the atomization details. In this work, a previously validated high-fidelity first-principle simulation code HiMIST is utilized to simulate high-viscosity liquid jet atomization in crossflow. The code is used to perform a parametric study of the atomization process in a wide range of Ohnesorge numbers (Oh = 0.004-2) and Weber numbers (We = 10-160). Direct comparisons between the present study and previously published low-viscosity jet in crossflow results are performed. The effects of viscous damping and slowing on jet penetration, liquid surface instabilities, ligament formation/breakup, and subsequent droplet formation are investigated. Complex variations in near-field and far-field jet penetrations with increasing Oh at different We are observed and linked with the underlying jet deformation and breakup physics. Transition in breakup regimes and increase in droplet size with increasing Oh are observed, mostly consistent with the literature reports. The detailed simulations elucidate a distinctive edge-ligament-breakup dominated process with long surviving ligaments for the higher Oh cases, as opposed to a two-stage edge-stripping/column-fracture process for the lower Oh counterparts. The trend of decreasing column deflection with increasing We is reversed as Oh increases. A predominantly unimodal droplet size distribution is predicted at higher Oh, in contrast to the bimodal distribution at lower Oh. It has been found that both Rayleigh-Taylor and Kelvin-Helmholtz linear stability theories cannot be easily applied to interpret the distinct edge breakup process and further study of the underlying physics is needed.

An Automated Method of Scanning Probe Microscopy (SPM) Data Analysis and Reactive Site Tracking for Mineral-Water Interface Reactions Observed at the Nanometer Scale

NASA Astrophysics Data System (ADS)

Campbell, B. D.; Higgins, S. R.

2008-12-01

Developing a method for bridging the gap between macroscopic and microscopic measurements of reaction kinetics at the mineral-water interface has important implications in geological and chemical fields. Investigating these reactions on the nanometer scale with SPM is often limited by image analysis and data extraction due to the large quantity of data usually obtained in SPM experiments. Here we present a computer algorithm for automated analysis of mineral-water interface reactions. This algorithm automates the analysis of sequential SPM images by identifying the kinetically active surface sites (i.e., step edges), and by tracking the displacement of these sites from image to image. The step edge positions in each image are readily identified and tracked through time by a standard edge detection algorithm followed by statistical analysis on the Hough Transform of the edge-mapped image. By quantifying this displacement as a function of time, the rate of step edge displacement is determined. Furthermore, the total edge length, also determined from analysis of the Hough Transform, combined with the computed step speed, yields the surface area normalized rate of the reaction. The algorithm was applied to a study of the spiral growth of the calcite(104) surface from supersaturated solutions, yielding results almost 20 times faster than performing this analysis by hand, with results being statistically similar for both analysis methods. This advance in analysis of kinetic data from SPM images will facilitate the building of experimental databases on the microscopic kinetics of mineral-water interface reactions.

Novel Laser-Based Technique for Measurements of Primary Atomization Characteristics of Liquid Jets

DTIC Science & Technology

2012-08-22

worth noting that round supercavitating nozzles were used that had sharp edged inlets and exits, with length-to-diameter ratios smaller than 3. This...noting that round supercavitating nozzles were used that had sharp edged inlets and exits, with length-to-diameter ratios smaller than 3. This...breakup. It is worth noting that round supercavitating nozzles were used that had sharp edged inlets and exits, with length-to-diameter ratios

Anti-impulse-noise Edge Detection via Anisotropic Morphological Directional Derivatives.

PubMed

Shui, Peng-Lang; Wang, Fu-Ping

2017-07-13

Traditional differential-based edge detection suffers from abrupt degradation in performance when images are corrupted by impulse noises. The morphological operators such as the median filters and weighted median filters possess the intrinsic ability to counteract impulse noise. In this paper, by combining the biwindow configuration with weighted median filters, anisotropic morphological directional derivatives (AMDD) robust to impulse noise are proposed to measure the local grayscale variation around a pixel. For ideal step edges, the AMDD spatial response and directional representation are derived. The characteristics and edge resolution of two kinds of typical biwindows are analyzed thoroughly. In terms of the AMDD spatial response and directional representation of ideal step edges, the spatial matched filter is used to extract the edge strength map (ESM) from the AMDDs of an image. The spatial and directional matched filters are used to extract the edge direction map (EDM). Embedding the extracted ESM and EDM into the standard route of the differential-based edge detection, an anti-impulse-noise AMDD-based edge detector is constructed. It is compared with the existing state-of-the-art detectors on a recognized image dataset for edge detection evaluation. The results show that it attains competitive performance in noise-free and Gaussian noise cases and the best performance in impulse noise cases.

Deuterium enrichment of polycyclic aromatic hydrocarbons by photochemically induced exchange with deuterium-rich cosmic ices

NASA Technical Reports Server (NTRS)

Sandford, S. A.; Bernstein, M. P.; Allamandola, L. J.; Gillette, J. S.; Zare, R. N.

2000-01-01

The polycyclic aromatic hydrocarbon (PAH) coronene (C24H12) frozen in D2O ice in a ratio of less than 1 part in 500 rapidly exchanges its hydrogen atoms with the deuterium in the ice at interstellar temperatures and pressures when exposed to ultraviolet radiation. Exchange occurs via three different chemical processes: D atom addition, D atom exchange at oxidized edge sites, and D atom exchange at aromatic edge sites. Observed exchange rates for coronene (C24H12)-D2O and d12-coronene (C24D12)-H2O isotopic substitution experiments show that PAHs in interstellar ices could easily attain the D/H levels observed in meteorites. These results may have important consequences for the abundance of deuterium observed in aromatic materials in the interstellar medium and in meteorites. These exchange mechanisms produce deuteration in characteristic molecular locations on the PAHs that may distinguish them from previously postulated processes for D enrichment of PAHs.

An atomic and molecular fluid model for efficient edge-plasma transport simulations at high densities

NASA Astrophysics Data System (ADS)

Rognlien, Thomas; Rensink, Marvin

2016-10-01

Transport simulations for the edge plasma of tokamaks and other magnetic fusion devices requires the coupling of plasma and recycling or injected neutral gas. There are various neutral models used for this purpose, e.g., atomic fluid model, a Monte Carlo particle models, transition/escape probability methods, and semi-analytic models. While the Monte Carlo method is generally viewed as the most accurate, it is time consuming, which becomes even more demanding for device simulations of high densities and size typical of fusion power plants because the neutral collisional mean-free path becomes very small. Here we examine the behavior of an extended fluid neutral model for hydrogen that includes both atoms and molecules, which easily includes nonlinear neutral-neutral collision effects. In addition to the strong charge-exchange between hydrogen atoms and ions, elastic scattering is included among all species. Comparisons are made with the DEGAS 2 Monte Carlo code. Work performed for U.S. DoE by LLNL under Contract DE-AC52-07NA27344.

The nucleation and growth of uranium on the basal plane of graphite studied by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Tench, R. J.

1992-11-01

For the first time, nanometer scale uranium clusters were created on the basal plane of highly oriented pyrolytic graphite by laser ablation under ultra-high vacuum conditions. The physical and chemical properties of these clusters were investigated by scanning tunneling microscopy (STM) as well as standard surface science techniques. Auger electron and X-ray photoelectron spectroscopies found the uranium deposit to be free of contamination and showed that no carbide had formed with the underlying graphite. Clusters with sizes ranging from 42 to 630 sq A were observed upon initial room temperature deposition. Surface diffusion of uranium was observed after annealing the substrate above 800 K, as evidenced by the decreased number density and the increased size of the clusters. Preferential depletion of clusters on terraces near step edges as a result of annealing was observed. The activation energy for diffusion deduced from these measurements was found to be 15 Kcal/mole. Novel formation of ordered uranium thin films was observed for coverages greater than two monolayers after annealing above 900 K. These ordered films displayed islands with hexagonally faceted edges rising in uniform step heights characteristic of the unit cell of the P-phase of uranium. In addition, atomic resolution STM images of these ordered films indicated the formation of the (beta)-phase of uranium. The chemical properties of these surfaces were investigated and it was shown that these uranium films had a reduced oxidation rate in air as compared to bulk metal and that STM imaging in air induced a polarity-dependent enhancement of the oxidation rate.

High-Sensitivity High-Speed X-ray Fluorescence Scanning Cadmium Telluride Detector for Deep-Portion Cancer Diagnosis Utilizing Tungsten-Kα-Excited Gadolinium Mapping

NASA Astrophysics Data System (ADS)

Yanbe, Yutaka; Sato, Eiichi; Chiba, Hiraku; Maeda, Tomoko; Matsushita, Ryo; Oda, Yasuyuki; Hagiwara, Osahiko; Matsukiyo, Hiroshi; Osawa, Akihiro; Enomoto, Toshiyuki; Watanabe, Manabu; Kusachi, Shinya; Sato, Shigehiro; Ogawa, Akira

2013-09-01

X-ray fluorescence (XRF) analysis is useful for mapping various atoms in objects. Bremsstrahlung X-rays with energies beyond tantalum (Ta) K-edge energy 67.4 keV are absorbed effectively using a 100-µm-thick Ta filter, and the filtered X-rays including tungsten (W) Kα rays are absorbed by gadolinium (Gd) atoms in objects. The Gd XRF is then produced from Gd atoms in the objects and is counted by a cadmium telluride (CdTe) detector. Gd Kα photons with a maximum count rate of 1 kilo counts per second are dispersed using a multichannel analyzer, and the number of photons is counted by a counter card. The distance between the CdTe detector and the object is minimized to 40 mm to increase the count rate. The object is scanned using an x-y stage with a velocity of 5.0 mm/s, and Gd mapping are shown on a computer monitor. The scan steps of the x- and y-axes were both 2.5 mm, and the photon-counting time per mapping point was 0.5 s. We obtained Gd XRF images at high contrast, and Gd Kα photons were easily detected from cancerous regions in a nude mouse placed behind a 20-mm-thick poly(methyl methacrylate) plate.

Localized elasticity measured in epithelial cells migrating at a wound edge using atomic force microscopy

PubMed Central

Wagh, Ajay A.; Roan, Esra; Chapman, Kenneth E.; Desai, Leena P.; Rendon, David A.; Eckstein, Eugene C.; Waters, Christopher M.

2008-01-01

Restoration of lung homeostasis following injury requires efficient wound healing by the epithelium. The mechanisms of lung epithelial wound healing include cell spreading and migration into the wounded area and later cell proliferation. We hypothesized that mechanical properties of cells vary near the wound edge, and this may provide cues to direct cell migration. To investigate this hypothesis, we measured variations in the stiffness of migrating human bronchial epithelial cells (16HBE cells) ∼2 h after applying a scratch wound. We used atomic force microscopy (AFM) in contact mode to measure the cell stiffness in 1.5-μm square regions at different locations relative to the wound edge. In regions far from the wound edge (>2.75 mm), there was substantial variation in the elastic modulus in specific cellular regions, but the median values measured from multiple fields were consistently lower than 5 kPa. At the wound edge, cell stiffness was significantly lower within the first 5 μm but increased significantly between 10 and 15 μm before decreasing again below the median values away from the wound edge. When cells were infected with an adenovirus expressing a dominant negative form of RhoA, cell stiffness was significantly decreased compared with cells infected with a control adenovirus. In addition, expression of dominant negative RhoA abrogated the peak increase in stiffness near the wound edge. These results suggest that cells near the wound edge undergo localized changes in cellular stiffness that may provide signals for cell spreading and migration. PMID:18487359

Edge modulation of electronics and transport properties of cliff-edge phosphorene nanoribbons

NASA Astrophysics Data System (ADS)

Guo, Caixia; Wang, Tianxing; Xia, Congxin; Liu, Yufang

2017-12-01

Based on the first-principles calculations, we study the electronic structures and transport properties of cliff-like edge phosphorene nanoribbons (CPNRs), considering different types of edge passivation. The band structures of bare CPNRs possess the metallic features; while hydrogen (H), fluorine (F), chlorine (Cl) and oxygen (O) atoms-passivated CPNRs are semiconductor materials, and the band gap values monotonically decrease when the ribbon width increases. Moreover, the H and F-passivated CPNRs exhibit the direct band gap characteristics, while the Cl and O-passivated cases show the features of indirect band gap. In addition, the edge passivated CPNRs are more energetically stable than bare edge case. Meanwhile, our results also show that the transport properties of the CPNRs can be obviously influenced by the different edge passivation.

Process Development for Automated Solar Cell and Module Production. Task 4: Automated Array Assembly

NASA Technical Reports Server (NTRS)

1979-01-01

A baseline sequence for the manufacture of solar cell modules was specified. Starting with silicon wafers, the process goes through damage etching, texture etching, junction formation, plasma edge etch, aluminum back surface field formation, and screen printed metallization to produce finished solar cells. The cells were then series connected on a ribbon and bonded into a finished glass tedlar module. A number of steps required additional developmental effort to verify technical and economic feasibility. These steps include texture etching, plasma edge etch, aluminum back surface field formation, array layup and interconnect, and module edge sealing and framing.

Self-sustained oscillations with acoustic feedback in flows over a backward-facing step with a small upstream step

NASA Astrophysics Data System (ADS)

Yokoyama, Hiroshi; Tsukamoto, Yuichi; Kato, Chisachi; Iida, Akiyoshi

2007-10-01

Self-sustained oscillations with acoustic feedback take place in a flow over a two-dimensional two-step configuration: a small forward-backward facing step, which we hereafter call a bump, and a relatively large backward-facing step (backstep). These oscillations can radiate intense tonal sound and fatigue nearby components of industrial products. We clarify the mechanism of these oscillations by directly solving the compressible Navier-Stokes equations. The results show that vortices are shed from the leading edge of the bump and acoustic waves are radiated when these vortices pass the trailing edge of the backstep. The radiated compression waves shed new vortices by stretching the vortex formed by the flow separation at the leading edge of the bump, thereby forming a feedback loop. We propose a formula based on a detailed investigation of the phase relationship between the vortices and the acoustic waves for predicting the frequencies of the tonal sound. The frequencies predicted by this formula are in good agreement with those measured in the experiments we performed.

Bi-enhanced N incorporation in GaAsNBi alloys

DOE PAGES

Occena, J.; Jen, T.; Rizzi, E. E.; ...

2017-06-12

We have examined the influence of bismuth (Bi) and nitrogen (N) fluxes on N and Bi incorporation during molecular-beam epitaxy of GaAs 1-x-yN xBi y alloys. The incorporation of Bi is found to be independent of N flux, while the total N incorporation and the fraction of N atoms occupying non-substitutional lattice sites increase with increasing Bi flux. A comparison of channeling nuclear reaction analysis along the [100], [110], and [111] directions with Monte Carlo-Molecular Dynamics simulations indicates that the non-substitutional N primarily incorporate as (N-As) As interstitial complexes. We discuss the influence of Bi adatoms on the formation ofmore » arsenic-terminated [110]-oriented step-edges and the resulting enhancement in total N incorporation via the formation of additional (N-As) As.« less

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

NASA Astrophysics Data System (ADS)

Mo, Yina

Low dimensional nanostructures have been of particular interest because of their potential applications in both theoretical studies and industrial use. Although great efforts have been put into obtaining better understanding of the formation and properties of these materials, many questions still remain unanswered. This thesis work has focused on theoretical studies of (1) the growth processes of magnetic nanowires on transition-metal surfaces, (2) the dynamics of pentacene thin-film growth and island structures on inert surfaces, and (3) our proposal of a new type of semiconducting nanotube. In the first study, we elucidated a novel and intriguing kinetic pathway for the formation of Fe nanowires on the upper edge of a monatomic-layer-high step on Cu(111) using first-principles calculations. The identification of a hidden fundamental Fe basal line within the Cu steps prior to the formation of the apparent upper step edge Fe wire produces a totally different view of step-decorating wire structures and offers new possibilities for the study of the properties of these wires. Subsequent experiments with scanning tunneling microscopy unambiguously established the essential role of embedded Fe atoms as precursors to monatomic wire growth. A more general study of adatom behavior near transition-metal step edges illustrated a systematic trend in the adatom energetics and kinetics, resulted from the electronic interactions between the adatom and the surfaces. This work opens the possibility of controlled manufacturing of one-dimensional nanowires. In the second study, we investigated pentacene thin-films on H-diamond, H-silica and OH-silica surfaces via force field molecular dynamics simulations. Pentacene island structures on these surfaces were identified and found to have a 90-degree rotation relative to the structure proposed by some experimental groups. Our work may facilitate the design and control of experimental pentacene thin-film growth, and thus the development of organic thin-film transistors. Finally, in our third study, we proposed a new type of structurally simple and energetically stable cyanide transition metal nanotube, based on the planar structure of M(CN)2, (M = Ni, Pd, Pt). These nanotubes have semiconducting character with large band gaps (2--3 eV), which are insensitive to the chirality and diameter. We have investigated the energetic, electronic, and mechanical properties of these materials in both planar and tubular forms through first-principles density functional calculations. These calculations reveal interesting multi-center bonding features that should lead to preferential growth of tubes of a particular chirality. The unique features of these nanotubes should make them capable of being mass-produced, which is one of the most significant shortcomings of semiconducting carbon nanotubes.

Role of Edges in Complex Network Epidemiology

NASA Astrophysics Data System (ADS)

Zhang, Hao; Jiang, Zhi-Hong; Wang, Hui; Xie, Fei; Chen, Chao

2012-09-01

In complex network epidemiology, diseases spread along contacting edges between individuals and different edges may play different roles in epidemic outbreaks. Quantifying the efficiency of edges is an important step towards arresting epidemics. In this paper, we study the efficiency of edges in general susceptible-infected-recovered models, and introduce the transmission capability to measure the efficiency of edges. Results show that deleting edges with the highest transmission capability will greatly decrease epidemics on scale-free networks. Basing on the message passing approach, we get exact mathematical solution on configuration model networks with edge deletion in the large size limit.

Detection of percolating paths in polyhedral segregated network composites using electrostatic force microscopy and conductive atomic force microscopy

NASA Astrophysics Data System (ADS)

Waddell, J.; Ou, R.; Capozzi, C. J.; Gupta, S.; Parker, C. A.; Gerhardt, R. A.; Seal, K.; Kalinin, S. V.; Baddorf, A. P.

2009-12-01

Composite specimens possessing polyhedral segregated network microstructures require a very small amount of nanosize filler, <1 vol %, to reach percolation because percolation occurs by accumulation of the fillers along the edges of the deformed polymer matrix particles. In this paper, electrostatic force microscopy (EFM) and conductive atomic force microscopy (C-AFM) were used to confirm the location of the nanosize fillers and the corresponding percolating paths in polymethyl methacrylate/carbon black composites. The EFM and C-AFM images revealed that the polyhedral polymer particles were coated with filler, primarily on the edges as predicted by the geometric models provided.

Tunable resonances due to vacancies in graphene nanoribbons

NASA Astrophysics Data System (ADS)

Bahamon, D. A.; Pereira, A. L. C.; Schulz, P. A.

2010-10-01

The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on the effect of the distance to the edges and intervacancies spacing. An involved interplay of vacancies sublattice location and nanoribbon edge termination, together with the spacing parameters lead to a wide conductance resonance line-shape modification. Turning on a magnetic field introduces a new length scale that unveils counterintuitive aspects of the interplay between purely geometric aspects of the system and the underlying atomic scale nature of graphene.

Stretching single atom contacts at multiple subatomic step-length.

PubMed

Wei, Yi-Min; Liang, Jing-Hong; Chen, Zhao-Bin; Zhou, Xiao-Shun; Mao, Bing-Wei; Oviedo, Oscar A; Leiva, Ezequiel P M

2013-08-14

This work describes jump-to-contact STM-break junction experiments leading to novel statistical distribution of last-step length associated with conductance of a single atom contact. Last-step length histograms are observed with up to five for Fe and three for Cu peaks at integral multiples close to 0.075 nm, a subatomic distance. A model is proposed in terms of gliding from a fcc hollow-site to a hcp hollow-site of adjacent atomic planes at 1/3 regular layer spacing along with tip stretching to account for the multiple subatomic step-length behavior.

Atomically resolved scanning force studies of vicinal Si(111)

NASA Astrophysics Data System (ADS)

Pérez León, Carmen; Drees, Holger; Wippermann, Stefan Martin; Marz, Michael; Hoffmann-Vogel, Regina

2017-06-01

Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one-dimensional systems, e.g., nanowires. Here, we report on the atomic structure of the vicinal Si (111 ) surface with 10∘ miscut investigated by a joint frequency-modulation scanning force microscopy (FM-SFM) and ab initio approach. This popular stepped surface contains 7 ×7 -reconstructed terraces oriented along the Si (111 ) direction, separated by a stepped region. Recently, the atomic structure of this triple step based on scanning tunneling microscopy (STM) images has been subject of debate. Unlike STM, SFM atomic resolution capability arises from chemical bonding of the tip apex with the surface atoms. Thus, for surfaces with a corrugated density of states such as semiconductors, SFM provides complementary information to STM and partially removes the dependency of the topography on the electronic structure. Our FM-SFM images with unprecedented spatial resolution on steps coincide with the model based on a (7 7 10 ) orientation of the surface and reveal structural details of this surface. Two different FM-SFM contrasts together with density functional theory calculations explain the presence of defects, buckling, and filling asymmetries on the surface. Our results evidence the important role of charge transfers between adatoms, restatoms, and dimers in the stabilisation of the structure of the vicinal surface.

Effect of Pd surface structure on the activation of methyl acetate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Lijun; Xu, Ye

2011-01-01

The activation of methyl acetate (CH3COOCH3; MA) has been studied using periodic density functional theory calculations to probe the effect of Pd surface structure on the selectivity in MA activation. The adsorption of MA, dehydrogenated derivatives, enolate (CH2COOCH3; ENL) and methylene acetate (CH3COOCH2; MeA), and several dissociation products (including acetate, acetyl, ketene, methoxy, formaldehyde, CO, C, O, and H); and C-H and C-O (mainly in the RCO-OR position) bond dissociation in MA, ENL, and MeA, are calculated on Pd(111) terrace, step, and kink; and on Pd(100) terrace and step. The adsorption of most species is not strongly affected between (111)-more » to (100)-type surfaces, but is clearly enhanced by step/kink compared to the corresponding terrace. Going from terrace to step edge and from (111)- to (100)-type surfaces both stabilize the transition states of C-O bond dissociation steps. Going from terrace to step edge also stabilizes the transition states of C-H bond dissociation steps, but going from (111)- to (100)-type surfaces does not clearly do so. We propose that compared to the Pd(111) terrace, the Pd(100) terrace is more selective for C-O bond dissociation that is desirable for alcohol formation, whereas the Pd step edges are more selective for C-H bond dissociation.« less

Synthesis of carbon nanofibers by CVD as a catalyst support material using atomically ordered Ni3C nanoparticles

NASA Astrophysics Data System (ADS)

Li, Meifeng; Li, Na; Shao, Wei; Zhou, Chungen

2016-12-01

Atomically ordered nickel carbide (Ni3C) nanoparticles in polygonal shapes were prepared through the reduction of nickelocene. A novel type of carbon nanofiber (CNF) with twisted conformation was synthesized successfully by catalytic chemical vapor deposition (CCVD) using the obtained Ni3C nanoparticles at a relatively low temperature of 350 °C, which is below the lower limit temperature of 400 °C for the growth of CNFs using metal catalysts. The growth mechanism of the twisted CNFs from Ni3C was freshly derived based on the detailed characterizations. Compared with the growth of CNFs from Ni, graphene layers nucleate at monoatomic step edges and grow in a layer-by-layer manner, while the rotation of the polygonal Ni3C nanoparticles fabricates the twisted conformation during the CNF growth. The electrochemical activity and performance of the twisted CNFs loaded with Pt as electrode catalysts for a polymer electrolyte membrane fuel cell (PEMFC) were measured to be better than those of straight CNFs grown from Ni nanoparticles at 500 °C, since the specific surface conformation helps to make the loaded Pt more homogeneous.

Synthesis of carbon nanofibers by CVD as a catalyst support material using atomically ordered Ni3C nanoparticles.

PubMed

Li, Meifeng; Li, Na; Shao, Wei; Zhou, Chungen

2016-11-22

Atomically ordered nickel carbide (Ni 3 C) nanoparticles in polygonal shapes were prepared through the reduction of nickelocene. A novel type of carbon nanofiber (CNF) with twisted conformation was synthesized successfully by catalytic chemical vapor deposition (CCVD) using the obtained Ni 3 C nanoparticles at a relatively low temperature of 350 °C, which is below the lower limit temperature of 400 °C for the growth of CNFs using metal catalysts. The growth mechanism of the twisted CNFs from Ni 3 C was freshly derived based on the detailed characterizations. Compared with the growth of CNFs from Ni, graphene layers nucleate at monoatomic step edges and grow in a layer-by-layer manner, while the rotation of the polygonal Ni 3 C nanoparticles fabricates the twisted conformation during the CNF growth. The electrochemical activity and performance of the twisted CNFs loaded with Pt as electrode catalysts for a polymer electrolyte membrane fuel cell (PEMFC) were measured to be better than those of straight CNFs grown from Ni nanoparticles at 500 °C, since the specific surface conformation helps to make the loaded Pt more homogeneous.

Application of x-ray absorption fine structure (XAFS) to local-order analysis in Fe-Cr maghemite-like materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montero-Cabrera, M. E., E-mail: elena.montero@cimav.edu.mx; Fuentes-Cobas, L. E.; Macías-Ríos, E.

2015-07-23

The maghemite-like oxide system γ-Fe{sub 2-x}Cr{sub x}O{sub 3} (x=0.75, 1 and 1.25) was studied by X-ray absorption fine structure (XAFS) and by synchrotron radiation X-ray diffraction (XRD). Measurements were performed at the Stanford Synchrotron Radiation Lightsource at room temperature, at beamlines 2-1, 2-3 and 4-3. High-resolution XRD patterns were processed by means of the Rietveld method. In cases of atoms being neighbors in the Periodic Table, the order/disorder degree of the considered solutions is indiscernible by “normal” (absence of “anomalous scattering”) diffraction experiments. Thus, maghemite-like materials were investigated by XAFS in both Fe and Cr K-edges to clarify, via short-rangemore » structure characterization, the local ordering of the investigated system. Athena and Artemis graphic user interfaces for IFEFFIT and FEFF8.4 codes were employed for XAFS spectra interpretation. Pre-edge decomposition and theoretical modeling of X-ray absorption near edge structure (XANES) transitions were performed. By analysis of the Cr K-edge XANES, it has been confirmed that Cr is located in an octahedral environment. Fitting of the extended X-ray absorption fine structure (EXAFS) spectra was performed under the consideration that the central atom of Fe is allowed to occupy octa- and tetrahedral positions, while Cr occupies only octahedral ones. Coordination number of neighboring atoms, interatomic distances and their quadratic deviation average were determined for x=1, by fitting simultaneously the EXAFS spectra of both Fe and Cr K-edges. The results of fitting the experimental spectra with theoretical standards showed that the cation vacancies tend to follow a regular pattern within the structure of the iron-chromium maghemite (FeCrO{sub 3})« less

Spin-dependent electron scattering at graphene edges on Ni(111).

PubMed

Garcia-Lekue, A; Balashov, T; Olle, M; Ceballos, G; Arnau, A; Gambardella, P; Sanchez-Portal, D; Mugarza, A

2014-02-14

We investigate the scattering of surface electrons by the edges of graphene islands grown on Ni(111). By combining local tunneling spectroscopy and ab initio electronic structure calculations we find that the hybridization between graphene and Ni states results in strongly reflecting graphene edges. Quantum interference patterns formed around the islands reveal a spin-dependent scattering of the Shockley bands of Ni, which we attribute to their distinct coupling to bulk states. Moreover, we find a strong dependence of the scattering amplitude on the atomic structure of the edges, depending on the orbital character and energy of the surface states.

QM/MD studies on graphene growth from small islands on the Ni(111) surface

NASA Astrophysics Data System (ADS)

Jiao, Menggai; Song, Wei; Qian, Hu-Jun; Wang, Ying; Wu, Zhijian; Irle, Stephan; Morokuma, Keiji

2016-01-01

Quantum chemical molecular dynamics simulations of graphene growth from small island precursors in different carbon nucleation densities on the Ni(111) surface at high temperatures have been conducted. The results indicate that small islands are not static, i.e. lateral diffusion and vertical fluctuation are frequently observed. In the case of low carbon nucleation density, carbon atoms or small carbon patches diffuse and attach to the edge of the nuclei to expand the size of the growing carbon network. The growth of graphene precursors is accompanied by the corresponding changes in the bonding of nickel atoms with the precipitation of subsurface carbon atoms. This is because the carbon-carbon interaction is stronger than the nickel-carbon interaction. In the case of high carbon nucleation densities, the dominant ripening mechanism depends on different growth stages. In the initial stage, the coalescence of carbon islands takes place via the Smoluchowski ripening mechanism. In the later stage the Smoluchowski ripening process is damped owing to the higher diffusion barrier of larger clusters and the restriction of movement by self-assembled nickel step edges. The cross-linking mechanism eventually takes over by the coalescence of extended polyyne chains between graphene islands. In either case, the Ostwald ripening process is not found in our molecular dynamics simulations due to the stability of carbon-carbon bonds within the islands. These investigations should be instructive to the control of graphene growth in experiments.Quantum chemical molecular dynamics simulations of graphene growth from small island precursors in different carbon nucleation densities on the Ni(111) surface at high temperatures have been conducted. The results indicate that small islands are not static, i.e. lateral diffusion and vertical fluctuation are frequently observed. In the case of low carbon nucleation density, carbon atoms or small carbon patches diffuse and attach to the edge of the nuclei to expand the size of the growing carbon network. The growth of graphene precursors is accompanied by the corresponding changes in the bonding of nickel atoms with the precipitation of subsurface carbon atoms. This is because the carbon-carbon interaction is stronger than the nickel-carbon interaction. In the case of high carbon nucleation densities, the dominant ripening mechanism depends on different growth stages. In the initial stage, the coalescence of carbon islands takes place via the Smoluchowski ripening mechanism. In the later stage the Smoluchowski ripening process is damped owing to the higher diffusion barrier of larger clusters and the restriction of movement by self-assembled nickel step edges. The cross-linking mechanism eventually takes over by the coalescence of extended polyyne chains between graphene islands. In either case, the Ostwald ripening process is not found in our molecular dynamics simulations due to the stability of carbon-carbon bonds within the islands. These investigations should be instructive to the control of graphene growth in experiments. Electronic supplementary information (ESI) available: There are two movies showing the simulation process and they are provided in separate files. Movie S1 is the evolution of QM/MD simulations of the growth of graphene from one C13 on the Ni(111) surface for trajectory D@C13. Movie S2 is the evolution of QM/MD simulations of the growth of graphene from two C13 species on the Ni(111) surface for trajectory C@2C13. Fig. S1 shows the optimized geometries of C13-G and C13-H on the Ni(111) surface. Fig. S2 is the final structures of trajectories A-J@C13 following 400 ps QM/MD simulation for the Ni(111) + C13 system. Fig. S3 is the final structures of trajectories A-J@2C13 following 350 ps QM/MD simulation for the Ni(111) + 2C13 system. Fig. S4 shows average polygonal carbon ring populations formed during graphene growth from the Ni(111) + C13 and Ni(111) + 2C13 systems. Fig. S5 shows the averaged δ value of the C13 clusters and the nickel catalyst in the Ni(111) + C13 and Ni(111) + 2C13 systems. Fig. S6 depicts the total Mermin free energy as a function of simulation time in the Ni(111) + 2C13 system. See DOI: 10.1039/c5nr07680c

Resonance interaction energy between two entangled atoms in a photonic bandgap environment.

PubMed

Notararigo, Valentina; Passante, Roberto; Rizzuto, Lucia

2018-03-26

We consider the resonance interaction energy between two identical entangled atoms, where one is in the excited state and the other in the ground state. They interact with the quantum electromagnetic field in the vacuum state and are placed in a photonic-bandgap environment with a dispersion relation quadratic near the gap edge and linear for low frequencies, while the atomic transition frequency is assumed to be inside the photonic gap and near its lower edge. This problem is strictly related to the coherent resonant energy transfer between atoms in external environments. The analysis involves both an isotropic three-dimensional model and the one-dimensional case. The resonance interaction asymptotically decays faster with distance compared to the free-space case, specifically as 1/r 2 compared to the 1/r free-space dependence in the three-dimensional case, and as 1/r compared to the oscillatory dependence in free space for the one-dimensional case. Nonetheless, the interaction energy remains significant and much stronger than dispersion interactions between atoms. On the other hand, spontaneous emission is strongly suppressed by the environment and the correlated state is thus preserved by the spontaneous-decay decoherence effects. We conclude that our configuration is suitable for observing the elusive quantum resonance interaction between entangled atoms.

36 CFR 1192.117 - Floors, steps and thresholds.

Code of Federal Regulations, 2012 CFR

2012-07-01

.... (b) All step edges and thresholds shall have a band of color(s) running the full width of the step or threshold which contrasts from the step tread and riser or adjacent floor, either light-on-dark or dark-on-light. ...

36 CFR 1192.117 - Floors, steps and thresholds.

Code of Federal Regulations, 2011 CFR

2011-07-01

.... (b) All step edges and thresholds shall have a band of color(s) running the full width of the step or threshold which contrasts from the step tread and riser or adjacent floor, either light-on-dark or dark-on-light. ...

36 CFR 1192.117 - Floors, steps and thresholds.

Code of Federal Regulations, 2014 CFR

2014-07-01

.... (b) All step edges and thresholds shall have a band of color(s) running the full width of the step or threshold which contrasts from the step tread and riser or adjacent floor, either light-on-dark or dark-on-light. ...

Friction of atomically stepped surfaces

NASA Astrophysics Data System (ADS)

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

2017-03-01

The friction behavior of atomically stepped metal surfaces under contact loading is studied using molecular dynamics simulations. While real rough metal surfaces involve roughness at multiple length scales, the focus of this paper is on understanding friction of the smallest scale of roughness: atomic steps. To this end, periodic stepped Al surfaces with different step geometry are brought into contact and sheared at room temperature. Contact stress that continuously tries to build up during loading, is released with fluctuating stress drops during sliding, according to the typical stick-slip behavior. Stress release occurs not only through local slip, but also by means of step motion. The steps move along the contact, concurrently resulting in normal migration of the contact. The direction of migration depends on the sign of the step, i.e., its orientation with respect to the shearing direction. If the steps are of equal sign, there is a net migration of the entire contact accompanied by significant vacancy generation at room temperature. The stick-slip behavior of the stepped contacts is found to have all the characteristic of a self-organized critical state, with statistics dictated by step density. For the studied step geometries, frictional sliding is found to involve significant atomic rearrangement through which the contact roughness is drastically changed. This leads for certain step configurations to a marked transition from jerky sliding motion to smooth sliding, making the final friction stress approximately similar to that of a flat contact.

A leading edge heating array and a flat surface heating array - operation, maintenance and repair manual

NASA Technical Reports Server (NTRS)

1975-01-01

A general description of the leading edge/flat surface heating array is presented along with its components, assembly instructions, installation instructions, operation procedures, maintenance instructions, repair procedures, schematics, spare parts lists, engineering drawings of the array, and functional acceptance test log sheets. The proper replacement of components, correct torque values, step-by-step maintenance instructions, and pretest checkouts are described.

Influence of numerical dissipation in computing supersonic vortex-dominated flows

NASA Technical Reports Server (NTRS)

Kandil, O. A.; Chuang, A.

1986-01-01

Steady supersonic vortex-dominated flows are solved using the unsteady Euler equations for conical and three-dimensional flows around sharp- and round-edged delta wings. The computational method is a finite-volume scheme which uses a four-stage Runge-Kutta time stepping with explicit second- and fourth-order dissipation terms. The grid is generated by a modified Joukowski transformation. The steady flow solution is obtained through time-stepping with initial conditions corresponding to the freestream conditions, and the bow shock is captured as a part of the solution. The scheme is applied to flat-plate and elliptic-section wings with a leading edge sweep of 70 deg at an angle of attack of 10 deg and a freestream Mach number of 2.0. Three grid sizes of 29 x 39, 65 x 65 and 100 x 100 have been used. The results for sharp-edged wings show that they are consistent with all grid sizes and variation of the artificial viscosity coefficients. The results for round-edged wings show that separated and attached flow solutions can be obtained by varying the artificial viscosity coefficients. They also show that the solutions are independent of the way time stepping is done. Local time-stepping and global minimum time-steeping produce same solutions.

A X-Ray Absorption Study of Transition Metal Oxides

NASA Astrophysics Data System (ADS)

Bunker, Grant Byrd

This work is an experimental and theoretical study of the x-ray absorption near-edge structure of selected 3d transition metal compounds. The goal is to understand the physical mechanisms of XANES, using the competing multiple scattering (MS) and single scattering formalisms of Durham et al, and of Muller and Schaich, respectively. Careful experimental measurements of the K edge absorption of Mn oxides and KMnO(,4) at 300(DEGREES)K, 140(DEGREES)K and 80(DEGREES)K were made. These materials were chosen because they exhibit a variety of structures and oxidation states. Computer simulations of the XANES using the formalisms above were also performed. The experimental results show that atoms beyond the first coordination shell significantly affect the XANES near and above the edge; in particular the temperature dependent XANES and the "white line" in MnO establish this. We conclude that XANES, like EXAFS, is primarily sensitive to geometrical structure, except within about 1 Rydberg of the Fermi level. Two types of MS are distinguished: type 1 (forward scattering) is important in both XANES and EXAFS regions; type 2 (large angle scattering) is important only at and below the edge. MS of the photoelectron among the first shell Oxygen atoms in KMnO(,4) is observed experimentally, and found to become negligible above (DBLTURN) 1 Rydberg past the edge. The sharp features in XANES are primarily due to scattering from distant atoms, rather than localized states, except below the edge. This is supported by the observation that (alpha)-Mn(,2)O(,3) and Mn(,3)O(,4) spectra are nearly identical; their structures are the same, but the average oxidation states are different. We find the bond length strongly affects the edge position and the intensity of the 3d absorption in tetrahedrally coordinated transition metals. Other new results are the first shell EXAFS amplitude in MnO shows an anomalous energy dependence, which apparently cannot be explained by current theory. A new deconvolution algorithm is proposed to minimize truncation effects in Fourier filtering.

Local atomic and electronic structures in ferromagnetic topological insulator Cr-doped (BixSb1-x) 2Te3 studied by XAFS and ab initio calculations

NASA Astrophysics Data System (ADS)

Liu, Zhen; Wei, Xinyuan; Wang, Jiajia; Pan, Hong; Ji, Fuhao; Ye, Mao; Yang, Zhongqin; Qiao, Shan

2015-09-01

The local atomic and electronic structures around the dopants in Cr-doped (BixSb1 -x )2Te3 are studied by x-ray absorption fine structure (XAFS) measurements and first-principles calculations. Both Cr and Bi are confirmed substituting Sb sites (CrSb and BiSb). The six nearest Te atoms around Cr move towards Cr and shorten the Cr-Te bond lengths to 2.76 Å and 2.77 Å for x =0.1 and x =0.2 , respectively. Importantly, we reveal the hybridization between the Sb/Te p states and Cr d states by the presence of a pre-edge peak at Cr K -absorption edge, which is also supported by our ab initio calculations. These findings provide important clues to understand the mechanism of ferromagnetic order in this system with quantum anomalous Hall effect.

Optical Precursor with Four-Wave Mixing and Storage Based on a Cold-Atom Ensemble

NASA Astrophysics Data System (ADS)

Ding, Dong-Sheng; Jiang, Yun Kun; Zhang, Wei; Zhou, Zhi-Yuan; Shi, Bao-Sen; Guo, Guang-Can

2015-03-01

We observed optical precursors in four-wave mixing based on a cold-atom gas. Optical precursors appear at the edges of pulses of the generated optical field, and propagate through the atomic medium without absorption. Theoretical analysis suggests that these precursors correspond to high-frequency components of the signal pulse, which means the atoms cannot respond quickly to rapid changes in the electromagnetic field. In contrast, the low-frequency signal components are absorbed by the atoms during transmission. We also showed experimentally that the backward precursor can be stored using a Raman transition of the atomic ensemble and retrieved later.

Dopant distributions in n-MOSFET structure observed by atom probe tomography.

PubMed

Inoue, K; Yano, F; Nishida, A; Takamizawa, H; Tsunomura, T; Nagai, Y; Hasegawa, M

2009-11-01

The dopant distributions in an n-type metal-oxide-semiconductor field effect transistor (MOSFET) structure were analyzed by atom probe tomography. The dopant distributions of As, P, and B atoms in a MOSFET structure (gate, gate oxide, channel, source/drain extension, and halo) were obtained. P atoms were segregated at the interface between the poly-Si gate and the gate oxide, and on the grain boundaries of the poly-Si gate, which had an elongated grain structure along the gate height direction. The concentration of B atoms was enriched near the edge of the source/drain extension where the As atoms were implanted.

Nanoscale dissolution and growth on anhydrite cleavage faces

NASA Astrophysics Data System (ADS)

Pina, Carlos M.

2009-12-01

In situ atomic force microscopy (AFM) was used to study the molecular-scale reactivity of anhydrite (1 0 0), (0 1 0), and (0 0 1) faces exposed to water and CaSO 4 aqueous solutions at room temperature. In pure water, dissolution occurs by step retreat and etch pit nucleation and growth. Both the kinetics of the step retreat and the shape of the etch pits are surface-specific and crystallographically controlled. In CaSO 4 aqueous solutions with concentrations ranging from 0.030 mol/l to 0.075 mol/l, the growth kinetics on anhydrite (1 0 0) and (0 1 0) faces was studied. Growth is also strongly controlled by crystallographic constraints and occurs exclusively from pre-existing step edges by highly anisotropic spreading of monolayers (˜3.5 Å in height). The AFM observations demonstrate that monolayer growth can occur on anhydrite (0 1 0) and (1 0 0) faces even from slightly supersaturated solutions. In addition, the comparison of the step kinetics on anhydrite faces shows that the mechanisms of step dissolution and growth are essentially the same, with the direction of migration of crystal building units being reversed at the anhydrite saturation point. Moreover, the analysis of both high resolution AFM images and lateral force microscopy (LFM) images confirms that the newly-formed monolayers are anhydrite growing in structural continuity with the original (1 0 0) and (0 1 0) surfaces. However, the formation of the first monolayers is metastable and two-dimensional nucleation and further multilayer growth of anhydrite are strongly inhibited even at high supersaturations.

Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges

DOE PAGES

Schwarz, Kathleen; Xu, Bingjun; Yan, Yushan; ...

2016-05-26

The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A satisfactory explanation for the unexpected pH dependence of electrochemical properties of platinum surfaces has so far remained elusive, with previous explanations resorting to complex co-adsorption of multiple species and resulting in limited predictive power. This knowledge gap suggests that the fundamental properties of these catalysts are not yet understood, limiting systematic improvement. In this paper, we analyze the change in charge and free energies upon adsorptionmore » using density-functional theory (DFT) to establish that water adsorbs on platinum step edges across a wide voltage range, including the double-layer region, with a loss of approximately 0.2 electrons upon adsorption. We show how this as-yet unreported change in net surface charge due to this water explains the anomalous pH variations of the hydrogen underpotential deposition (H upd) and the potentials of zero total charge (PZTC) observed in published experimental data. This partial oxidation of water is not limited to platinum metal step edges, and we report the charge of the water on metal step edges of commonly used catalytic metals, including copper, silver, iridium, and palladium, illustrating that this partial oxidation of water broadly influences the reactivity of metal electrodes.« less

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao; Yang, Jinlong

2014-12-07

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11,700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs' edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E(g) of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer.

Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhatia, M. A.; Solanki, K. N., E-mail: kiran.solanki@asu.edu; Groh, S.

2014-08-14

In this study, we present atomistic mechanisms of 1/2 [111](11{sup ¯}0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examinemore » the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ∼83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in resistance to dislocation motion as the dislocation moves though the hydrogen-solute atmospheres. With this systematic, atomistic study of the edge dislocation with various point defects, we show significant increase in obstacle strengths in addition to an increase in the local dislocation velocity during interaction with solute atmospheres. The results have implications for constitutive development and modeling of the hydrogen effect on dislocation mobility and deformation in metals.« less

High Precision Edge Detection Algorithm for Mechanical Parts

NASA Astrophysics Data System (ADS)

Duan, Zhenyun; Wang, Ning; Fu, Jingshun; Zhao, Wenhui; Duan, Boqiang; Zhao, Jungui

2018-04-01

High precision and high efficiency measurement is becoming an imperative requirement for a lot of mechanical parts. So in this study, a subpixel-level edge detection algorithm based on the Gaussian integral model is proposed. For this purpose, the step edge normal section line Gaussian integral model of the backlight image is constructed, combined with the point spread function and the single step model. Then gray value of discrete points on the normal section line of pixel edge is calculated by surface interpolation, and the coordinate as well as gray information affected by noise is fitted in accordance with the Gaussian integral model. Therefore, a precise location of a subpixel edge was determined by searching the mean point. Finally, a gear tooth was measured by M&M3525 gear measurement center to verify the proposed algorithm. The theoretical analysis and experimental results show that the local edge fluctuation is reduced effectively by the proposed method in comparison with the existing subpixel edge detection algorithms. The subpixel edge location accuracy and computation speed are improved. And the maximum error of gear tooth profile total deviation is 1.9 μm compared with measurement result with gear measurement center. It indicates that the method has high reliability to meet the requirement of high precision measurement.

Image flows and one-liner graphical image representation.

PubMed

Makhervaks, Vadim; Barequet, Gill; Bruckstein, Alfred

2002-10-01

This paper introduces a novel graphical image representation consisting of a single curve-the one-liner. The first step of the algorithm involves the detection and ranking of image edges. A new edge exploration technique is used to perform both tasks simultaneously. This process is based on image flows. It uses a gradient vector field and a new operator to explore image edges. Estimation of the derivatives of the image is performed by using local Taylor expansions in conjunction with a weighted least-squares method. This process finds all the possible image edges without any pruning, and collects information that allows the edges found to be prioritized. This enables the most important edges to be selected to form a skeleton of the representation sought. The next step connects the selected edges into one continuous curve-the one-liner. It orders the selected edges and determines the curves connecting them. These two problems are solved separately. Since the abstract graph setting of the first problem is NP-complete, we reduce it to a variant of the traveling salesman problem and compute an approximate solution to it. We solve the second problem by using Dijkstra's shortest-path algorithm. The full software implementation for the entire one-liner determination process is available.

Electronic structure, magnetism, and optical properties of Fe2SiO4 fayalite at ambient and high pressures: A GGA+U study

NASA Astrophysics Data System (ADS)

Jiang, Xuefan; Guo, G. Y.

2004-04-01

The electronic structure, magnetism, and optical properties of Fe2SiO4 fayalite, the iron-rich end member of the olivine-type silicate, one of the most abundant minerals in Earth’s upper mantle, have been studied by density-functional theory within the generalized gradient approximation (GGA) with the on-site Coulomb energy U=4.5 eV taken into account (GGA+U). The stable insulating antiferromagnetic solution with an energy gap ˜1.49 eV and a spin magnetic moment of 3.65μB and an orbital magnetic moment of 0.044μB per iron atom is obtained. It is found that the gap opening in this fayalite results mainly from the strong on-site Coulomb interaction on the iron atoms. In this band structure, the top of valence bands consists mainly of the 3d orbitals of Fe2 atoms, and the bottom of the conduction bands is mainly composed of the 3d orbitals of Fe1 atoms. Therefore, since the electronic transition from the Fe2 3d to Fe1 3d states is weak, significant electronic transitions would appear only about 1 eV above the absorption edge when Fe-O orbitals are involved in the final states. In addition, our band-structure calculations can explain the observed phenomena including redshift near the absorption edge and the decrease of the electrical resistivity of Fe2SiO4 upon compression. The calculated Fe p partial density of states agree well with Fe K-edge x-ray absorption spectrum. The calculated lattice constants and atomic coordinates for Fe2SiO4 fayalite in orthorhombic structure are in good agreement with experiments.

A Comprehensive X-Ray Absorption Model for Atomic Oxygen

NASA Technical Reports Server (NTRS)

Gorczyca, T. W.; Bautista, M. A.; Hasoglu, M. F.; Garcia, J.; Gatuzz, E.; Kaastra, J. S.; Kallman, T. R.; Manson, S. T.; Mendoza, C.; Raassen, A. J. J.;

Optically Unraveling the Edge Chirality-Dependent Band Structure and Plasmon Damping in Graphene Edges.

PubMed

Duan, Jiahua; Chen, Runkun; Cheng, Yuan; Yang, Tianzhong; Zhai, Feng; Dai, Qing; Chen, Jianing

2018-05-01

The nontrivial topological origin and pseudospinorial character of electron wavefunctions make edge states possess unusual electronic properties. Twenty years ago, the tight-binding model calculation predicted that zigzag termination of 2D sheets of carbon atoms have peculiar edge states, which show potential application in spintronics and modern information technologies. Although scanning probe microscopy is employed to capture this phenomenon, the experimental demonstration of its optical response remains challenging. Here, the propagating graphene plasmon provides an edge-selective polaritonic probe to directly detect and control the electronic edge state at ambient condition. Compared with armchair, the edge-band structure in the bandgap gives rise to additional optical absorption and strongly absorbed rim at zigzag edge. Furthermore, the optical conductivity is reconstructed and the anisotropic plasmon damping in graphene systems is revealed. The reported approach paves the way for detecting edge-specific phenomena in other van der Waals materials and topological insulators. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Atomic layer epitaxy of GaN over sapphire using switched metalorganic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Khan, M. A.; Skogman, R. A.; van Hove, J. M.; Olson, D. T.; Kuznia, J. N.

1992-03-01

In this letter the first switched atomic layer epitaxy (SALE) of single crystal GaN over basal plane sapphire substrates is reported. A low pressure metalorganic chemical vapor deposition (LPMOCVD) system was used for the epilayer depositions. In contrast to conventional LPMOCVD requiring temperatures higher than 700 C, the SALE process resulted in single crystal insulating GaN layers at growth temperatures ranging from 900 to 450 C. The band-edge transmission and the photoluminescence of the films from the SALE process were comparable to the best LPMOCVD films. As best as is known this is the first report of insulating GaN films which show excellent band-edge photoluminescence.

Atomic layer epitaxy of GaN over sapphire using switched metalorganic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Asif Khan, M.; Skogman, R. A.; Van Hove, J. M.; Olson, D. T.; Kuznia, J. N.

1992-03-01

In this letter we report the first switched atomic layer epitaxy (SALE) of single crystal GaN over basal plane sapphire substrates. A low pressure metalorganic chemical vapor deposition (LPMOCVD) system was used for the epilayer depositions. In contrast to conventional LPMOCVD requiring temperatures higher than 700 °C, the SALE process resulted in single crystal insulating GaN layers at growth temperatures ranging from 900 to 450 °C. The band-edge transmission and the photoluminescence of the films from the SALE process were comparable to the best LPMOCVD films. To the best of our knowledge this is the first report of insulating GaN films which show excellent band-edge photoluminescence.

Control of thermal deformation in dielectric mirrors using mechanical design and atomic layer deposition.

PubMed

Gabriel, Nicholas T; Kim, Sangho S; Talghader, Joseph J

2009-07-01

A mechanical design technique for optical coatings that simultaneously controls thermal deformation and optical reflectivity is reported. The method requires measurement of the refractive index and thermal stress of single films prior to the design. Atomic layer deposition was used for deposition because of the high repeatability of the film constants. An Al2O3/HfO2 distributed Bragg reflector was deposited with a predicted peak reflectivity of 87.9% at 542.4 nm and predicted edge deformation of -360 nm/K on a 10 cm silicon substrate. The measured peak reflectivity was 85.7% at 541.7 nm with an edge deformation of -346 nm/K.

Wind Competing Against Settling: A Coherent Model of the GW Virginis Instability Domain

NASA Astrophysics Data System (ADS)

Quirion, P.-O.; Fontaine, G.; Brassard, P.

2012-08-01

We examine in detail the proposition that GW Vir pulsators owe their existence to a residual stellar wind that competes against the settling of the carbon and oxygen atoms which "fuel" pulsational instabilities via their opacity. With cooling, the fading wind progressively loses its capacity to maintain enough of these opaque atoms in the driving region, leading naturally to a red edge where pulsations disappear. We investigate, in particular, the effects of changing the mass-loss law and the initial envelope composition on the position of the red edge in the log g-T eff diagram. With this approach, we derive a coherent picture of the GW Vir instability domain.

Sum rules for the uniform-background model of an atomic-sharp metal corner

NASA Astrophysics Data System (ADS)

Streitenberger, P.

1994-04-01

Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.

36 CFR 1192.117 - Floors, steps and thresholds.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 36 Parks, Forests, and Public Property 3 2010-07-01 2010-07-01 false Floors, steps and thresholds... Intercity Rail Cars and Systems § 1192.117 Floors, steps and thresholds. (a) Floor surfaces on aisles, step.... (b) All step edges and thresholds shall have a band of color(s) running the full width of the step or...

Universal resilience patterns in cascading load model: More capacity is not always better

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Wang, Xue; Cai, Lin; Ni, Chengzhang; Xie, Wei; Xu, Bo

We study the problem of universal resilience patterns in complex networks against cascading failures. We revise the classical betweenness method and overcome its limitation of quantifying the load in cascading model. Considering that the generated load by all nodes should be equal to the transported one by all edges in the whole network, we propose a new method to quantify the load on an edge and construct a simple cascading model. By attacking the edge with the highest load, we show that, if the flow between two nodes is transported along the shortest paths between them, then the resilience of some networks against cascading failures inversely decreases with the enhancement of the capacity of every edge, i.e. the more capacity is not always better. We also observe the abnormal fluctuation of the additional load that exceeds the capacity of each edge. By a simple graph, we analyze the propagation of cascading failures step by step, and give a reasonable explanation of the abnormal fluctuation of cascading dynamics.

The local structure and ferromagnetism in Fe-implanted SrTiO3 single crystals

NASA Astrophysics Data System (ADS)

Lobacheva, O.; Chavarha, M.; Yiu, Y. M.; Sham, T. K.; Goncharova, L. V.

2014-07-01

We report a connection between the local structure of low-level Fe impurities and vacancies as the cause of ferromagnetic behavior observed in strontium titanate single crystals (STO), which were implanted with Fe and Si ions at different doses then annealed in oxygen. The effects of Fe doping and post-implantation annealing of STO were studied by X-ray Absorption Near Edge Structure (XANES) spectroscopy and Superconducting Quantum Interference Device magnetometry. XANES spectra for Fe and Ti K- and L-edge reveal the changes in the local environment of Fe and Ti following the implantation and annealing steps. The annealing in oxygen atmosphere partially healed implantation damages and changed the oxidation state of the implanted iron from metallic Fe0 to Fe2+/Fe3+ oxide. The STO single crystals were weak ferromagnets prior to implantation. The maximum saturation moment was obtained after our highest implantation dose of 2 × 1016 Fe atom/cm2, which could be correlated with the metallic Fe0 phases in addition to the presence of O/Ti vacancies. After recrystallization annealing, the ferromagnetic response disappears. Iron oxide phases with Fe2+ and Fe3+ corresponding to this regime were identified and confirmed by calculations using Real Space Multiple Scattering program (FEFF9).

Novel Cyclosilazane-Type Silicon Precursor and Two-Step Plasma for Plasma-Enhanced Atomic Layer Deposition of Silicon Nitride.

PubMed

Park, Jae-Min; Jang, Se Jin; Lee, Sang-Ick; Lee, Won-Jun

2018-03-14

We designed cyclosilazane-type silicon precursors and proposed a three-step plasma-enhanced atomic layer deposition (PEALD) process to prepare silicon nitride films with high quality and excellent step coverage. The cyclosilazane-type precursor, 1,3-di-isopropylamino-2,4-dimethylcyclosilazane (CSN-2), has a closed ring structure for good thermal stability and high reactivity. CSN-2 showed thermal stability up to 450 °C and a sufficient vapor pressure of 4 Torr at 60 °C. The energy for the chemisorption of CSN-2 on the undercoordinated silicon nitride surface as calculated by density functional theory method was -7.38 eV. The PEALD process window was between 200 and 500 °C, with a growth rate of 0.43 Å/cycle. The best film quality was obtained at 500 °C, with hydrogen impurity of ∼7 atom %, oxygen impurity less than 2 atom %, low wet etching rate, and excellent step coverage of ∼95%. At 300 °C and lower temperatures, the wet etching rate was high especially at the lower sidewall of the trench pattern. We introduced the three-step PEALD process to improve the film quality and the step coverage on the lower sidewall. The sequence of the three-step PEALD process consists of the CSN-2 feeding step, the NH 3 /N 2 plasma step, and the N 2 plasma step. The H radicals in NH 3 /N 2 plasma efficiently remove the ligands from the precursor, and the N 2 plasma after the NH 3 plasma removes the surface hydrogen atoms to activate the adsorption of the precursor. The films deposited at 300 °C using the novel precursor and the three-step PEALD process showed a significantly improved step coverage of ∼95% and an excellent wet etching resistance at the lower sidewall, which is only twice as high as that of the blanket film prepared by low-pressure chemical vapor deposition.

36 CFR 1192.99 - Floors, steps and thresholds.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 36 Parks, Forests, and Public Property 3 2010-07-01 2010-07-01 false Floors, steps and thresholds... Commuter Rail Cars and Systems § 1192.99 Floors, steps and thresholds. (a) Floor surfaces on aisles, step... shall be slip-resistant. (b) All thresholds and step edges shall have a band of color(s) running the...

Energy band gaps in graphene nanoribbons with corners

NASA Astrophysics Data System (ADS)

Szczȩśniak, Dominik; Durajski, Artur P.; Khater, Antoine; Ghader, Doried

2016-05-01

In the present paper, we study the relation between the band gap size and the corner-corner length in representative chevron-shaped graphene nanoribbons (CGNRs) with 120° and 150° corner edges. The direct physical insight into the electronic properties of CGNRs is provided within the tight-binding model with phenomenological edge parameters, developed against recent first-principle results. We show that the analyzed CGNRs exhibit inverse relation between their band gaps and corner-corner lengths, and that they do not present a metal-insulator transition when the chemical edge modifications are introduced. Our results also suggest that the band gap width for the CGNRs is predominantly governed by the armchair edge effects, and is tunable through edge modifications with foreign atoms dressing.

Patched bimetallic surfaces are active catalysts for ammonia decomposition.

PubMed

Guo, Wei; Vlachos, Dionisios G

2015-10-07

Ammonia decomposition is often used as an archetypical reaction for predicting new catalytic materials and understanding the very reason of why some reactions are sensitive on material's structure. Core-shell or surface-segregated bimetallic nanoparticles expose outstanding activity for many heterogeneously catalysed reactions but the reasons remain elusive owing to the difficulties in experimentally characterizing active sites. Here by performing multiscale simulations in ammonia decomposition on various nickel loadings on platinum (111), we show that the very high activity of core-shell structures requires patches of the guest metal to create and sustain dual active sites: nickel terraces catalyse N-H bond breaking and nickel edge sites drive atomic nitrogen association. The structure sensitivity on these active catalysts depends profoundly on reaction conditions due to kinetically competing relevant elementary reaction steps. We expose a remarkable difference in active sites between transient and steady-state studies and provide insights into optimal material design.

Patched bimetallic surfaces are active catalysts for ammonia decomposition

NASA Astrophysics Data System (ADS)

Guo, Wei; Vlachos, Dionisios G.

2015-10-01

Ammonia decomposition is often used as an archetypical reaction for predicting new catalytic materials and understanding the very reason of why some reactions are sensitive on material's structure. Core-shell or surface-segregated bimetallic nanoparticles expose outstanding activity for many heterogeneously catalysed reactions but the reasons remain elusive owing to the difficulties in experimentally characterizing active sites. Here by performing multiscale simulations in ammonia decomposition on various nickel loadings on platinum (111), we show that the very high activity of core-shell structures requires patches of the guest metal to create and sustain dual active sites: nickel terraces catalyse N-H bond breaking and nickel edge sites drive atomic nitrogen association. The structure sensitivity on these active catalysts depends profoundly on reaction conditions due to kinetically competing relevant elementary reaction steps. We expose a remarkable difference in active sites between transient and steady-state studies and provide insights into optimal material design.

Shape transitions in strained islands: kinetics versus energetics

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Kryukov, Yevgen; Amar, Jacques

2011-03-01

Recently, it has been argued that the shape transition from compact to ramified islands observed experimentally in submonolayer Cu/Ni(100) growth is not due to kinetics but can be understood in terms of energetic arguments. In order to determine the responsible mechanisms we have carried out temperature-accelerated dynamics (TAD) simulations as well as energetics calculations. Surprisingly, our results indicate that the strain-energy contribution to the dependence of island-energy on shape is relatively weak. In contrast, our TAD simulations indicate that unexpected concerted motions occurring at step edges may be responsible. The energy barriers for these concerted motions are significantly lower than for Cu/Cu(100) and Ni/Ni(100), decrease with increasing island size, and appear to saturate for islands larger than 300 - 400 atoms. These results suggest that the shape transition is of kinetic origin but is strongly mediated by strain. Supported by NSF-DMR 0907399.

High performance advanced tokamak regimes in DIII-D for next-step experiments

NASA Astrophysics Data System (ADS)

Greenfield, C. M.; Murakami, M.; Ferron, J. R.; Wade, M. R.; Luce, T. C.; Petty, C. C.; Menard, J. E.; Petrie, T. W.; Allen, S. L.; Burrell, K. H.; Casper, T. A.; DeBoo, J. C.; Doyle, E. J.; Garofalo, A. M.; Gorelov, I. A.; Groebner, R. J.; Hobirk, J.; Hyatt, A. W.; Jayakumar, R. J.; Kessel, C. E.; La Haye, R. J.; Jackson, G. L.; Lohr, J.; Makowski, M. A.; Pinsker, R. I.; Politzer, P. A.; Prater, R.; Strait, E. J.; Taylor, T. S.; West, W. P.; DIII-D Team

2004-05-01

Advanced Tokamak (AT) research in DIII-D [K. H. Burrell for the DIII-D Team, in Proceedings of the 19th Fusion Energy Conference, Lyon, France, 2002 (International Atomic Energy Agency, Vienna, 2002) published on CD-ROM] seeks to provide a scientific basis for steady-state high performance operation in future devices. These regimes require high toroidal beta to maximize fusion output and poloidal beta to maximize the self-driven bootstrap current. Achieving these conditions requires integrated, simultaneous control of the current and pressure profiles, and active magnetohydrodynamic stability control. The building blocks for AT operation are in hand. Resistive wall mode stabilization via plasma rotation and active feedback with nonaxisymmetric coils allows routine operation above the no-wall beta limit. Neoclassical tearing modes are stabilized by active feedback control of localized electron cyclotron current drive (ECCD). Plasma shaping and profile control provide further improvements. Under these conditions, bootstrap supplies most of the current. Steady-state operation requires replacing the remaining Ohmic current, mostly located near the half radius, with noninductive external sources. In DIII-D this current is provided by ECCD, and nearly stationary AT discharges have been sustained with little remaining Ohmic current. Fast wave current drive is being developed to control the central magnetic shear. Density control, with divertor cryopumps, of AT discharges with edge localized moding H-mode edges facilitates high current drive efficiency at reactor relevant collisionalities. A sophisticated plasma control system allows integrated control of these elements. Close coupling between modeling and experiment is key to understanding the separate elements, their complex nonlinear interactions, and their integration into self-consistent high performance scenarios. Progress on this development, and its implications for next-step devices, will be illustrated by results of recent experiment and simulation efforts.

XAS Study at Mo and Co K-Edges of the Sulfidation of a CoMo / Al2O3 Hydrotreating Catalyst

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pichon, C.; Gandubert, A. D.; Legens, C.

2007-02-02

Because of its impact on environment, the removal of sulfur is an indispensable step, called hydrotreatment, in the refining of petroleum. One of the most commonly used hydrotreating catalysts is CoMo-type catalyst which is composed of molybdenum disulfide slabs promoted by cobalt atoms (CoMoS phase) and well dispersed on a high specific area alumina. As far as the highest sulfur content allowed in gasoline and diesel is continually decreasing, more and more efficient and active hydrotreating catalysts are required. In order to optimize the reactivity of the CoMo-type catalyst in hydrotreatment, a better understanding of the processes used to producemore » the active phase (CoMoS slabs) of the catalyst is necessary. The study reported here deals with the sulfiding mechanism of the slabs and the influence of temperature on the phenomenon. Ex situ X-ray absorption spectroscopy (XANES and EXAFS) was used to study the evolution of the structure of CoMo-type catalyst sulfided at various temperatures (from 293 to 873 K). XAS analysis was performed at both molybdenum and cobalt K-edges to obtain a cross-characterization of the sulfidation of the slabs. It evidenced the formation of various compounds, including two molybdenum oxides, MoS3 (or MoS3-like compound) and Co9S8, at specific steps of the sulfiding process. It showed the role of intermediate played by MoS3 (or MoS3-like compound) during the formation of the slabs and the competition between the appearance of promoted slabs (CoMoS phase) and Co9S8. At last, it leaded to the proposal of a mechanism for the sulfidation of the catalyst.« less

Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

ERIC Educational Resources Information Center

Baseden, Kyle A.; Tye, Jesse W.

2014-01-01

Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

Atomic steps on an ultraflat Si(111) surface upon sublimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sitnikov, S. V., E-mail: sitnikov@isp.nsc.ru; Latyshev, A. V.; Kosolobov, S. S.

2016-05-15

The kinetics of atomic steps on an ultraflat Si(111) surface is studied by in situ ultrahigh-vacuum reflection electron microscopy at temperatures of 1050–1350°C. For the first time it is experimentally shown that the rate of displacement of an atomic step during sublimation nonlinearly depends on the width of the adjacent terrace. It is established that the atomic mechanism of mass-transport processes at the surface at temperatures higher than 1200°C is controlled by nucleation and the diffusion of surface vacancies rather than of adsorbed Si atoms. The studies make it possible to estimate the activation energy of the dissolution of vacanciesmore » from the surface into the bulk of Si. The estimated activation energy is (4.3 ± 0.05) eV.« less

Edge Evaluation Using Local Edge Coherence

DTIC Science & Technology

1980-12-01

response within each region. (The operators discussed below also compute an esti- mate of the direction of brightness change .) In the next step, the edges...worth remarking on is that Abdou and Pratt vary the relative strength of signal to noise by holding the contrast constant and changing the standard...threshold level on the basis of the busyness of the resulting thresholded image.) In applications where edge extraction is an important part of the processing

Iron aluminide knife and method thereof

DOEpatents

Sikka, Vinod K.

1997-01-01

Fabricating an article of manufacture having a Fe.sub.3 Al-based alloy cutting edge. The fabrication comprises the steps of casting an Fe.sub.3 Al-based alloy, extruding into rectangular cross section, rolling into a sheet at 800.degree. C. for a period of time followed by rolling at 650.degree. C., cutting the rolled sheet into an article having an edge, and grinding the edge of the article to form a cutting edge.

Step edge sputtering yield at grazing incidence ion bombardment.

PubMed

Hansen, Henri; Polop, Celia; Michely, Thomas; Friedrich, Andreas; Urbassek, Herbert M

2004-06-18

The surface morphology of Pt(111) was investigated by scanning tunneling microscopy after 5 keV Ar+ ion bombardment at grazing incidence in dependence of the ion fluence and in the temperature range between 625 and 720 K. The average erosion rate was found to be strongly dependent on the ion fluence and the substrate temperature during bombardment. This dependence is traced back to the variation of step concentration with temperature and fluence. We develop a simple model allowing us to determine separately the constant sputtering yields for terraces and for impact area stripes in front of ascending steps. The experimentally determined yield of these stripes--the step-edge sputtering yield--is in excellent agreement with our molecular dynamics simulations performed for the experimental situation.

Ab Initio calculation on magnetism of monatomic Fe nanowire on Au (111) surface

NASA Astrophysics Data System (ADS)

Yasui, Takashi; Nawate, Masahiko

2010-01-01

The magnetic anisotropy of the one-dimensional monatomic Fe wire on the Au (111) texture has been theoretically analyzed using Wien2k flamework. The model simulates experimentally observed ferromagnetic Fe monatomic wire self-organized along the terrace edge of the Au (788) plane, which exhibits the magnetizaiton perpendicular both the wire and Au plane. In the case of the model consisting the one-dimensional Fe wire placed on the Au (111) plane with the Au lattice cite, no significant anisotropy is resulted by the calculation. On the other hand, the model where the Fe wire is formed along the Au terrace like step indicates the anisotropy of which easy direction is along the wire, resulting in differenct direction from the experiment. When we introduce the disorder in the Fe wire array, the easy direction changes. As for the model that the every other Fe atoms are slightly closer to the Au step (approx 0.0091 nm) the easy direction turns to be perpendicular to the wire and parallel to the Au plane, that is, the dislocation direction. The disorder in the Fe wire seems to play significant roll in the anisotropy.

Early and transient stages of Cu oxidation: Atomistic insights from theoretical simulations and in situ experiments

NASA Astrophysics Data System (ADS)

Zhu, Qing; Zou, Lianfeng; Zhou, Guangwen; Saidi, Wissam A.; Yang, Judith C.

2016-10-01

Understanding of metal oxidation is critical to corrosion control, catalysis synthesis, and advanced materials engineering. Although, metal oxidation process is rather complicated, different processes, many of them coupled, are involved from the onset of reaction. Since first introduced, there has been great success in applying heteroepitaxial theory to the oxide growth on a metal surface as demonstrated in the Cu oxidation experiments. In this paper, we review the recent progress in experimental findings on Cu oxidation as well as the advances in the theoretical simulations of the Cu oxidation process. We focus on the effects of defects such as step edges, present on realistic metal surfaces, on the oxide growth dynamics. We show that the surface steps can change the mass transport of both Cu and O atoms during oxide growth, and ultimately lead to the formation of different oxide morphology. We also review the oxidation of Cu alloys and explore the effect of a secondary element to the oxide growth on a Cu surface. From the review of the work on Cu oxidation, we demonstrate the correlation of theoretical simulations at multiple scales with various experimental techniques.

Thermal control paints on LDEF: Results of M0003 sub-experiment 18

NASA Technical Reports Server (NTRS)

Jaggers, C. H.; Meshishnek, M. J.; Coggi, J. M.

1993-01-01

Several thermal control paints were flown on the Long Duration Exposure Facility (LDEF), including the white paints Chemglaze A276, S13GLO, and YB-71, and the black paint D-111. The effects of low earth orbit, which includes those induced by UV radiation and atomic oxygen, varied significantly with each paint and its location on LDEF. For example, samples of Chemglaze A276 located on the trailing edge of LDEF darkened significantly due to UV-induced degradation of the paint's binder, while leading edge samples remained white but exhibited severe atomic oxygen erosion of the binder. Although the response of S13GLO to low earth orbit is much more complicated, it also exhibited greater darkening on trailing edge samples as compared to leading edge samples. In contrast, YB-71 and D-111 remained relatively stable and showed minimal degradation. The performance of these paints as determined by changes in their optical and physical properties, including solar absorptance as well as surface chemical changes and changes in surface morphology is examined. It will also provide a correlation of these optical and physical property changes to the physical phenomena that occurred in these materials during the LDEF mission.

Identification of column edges of DNA fragments by using K-means clustering and mean algorithm on lane histograms of DNA agarose gel electrophoresis images

NASA Astrophysics Data System (ADS)

Turan, Muhammed K.; Sehirli, Eftal; Elen, Abdullah; Karas, Ismail R.

2015-07-01

Gel electrophoresis (GE) is one of the most used method to separate DNA, RNA, protein molecules according to size, weight and quantity parameters in many areas such as genetics, molecular biology, biochemistry, microbiology. The main way to separate each molecule is to find borders of each molecule fragment. This paper presents a software application that show columns edges of DNA fragments in 3 steps. In the first step the application obtains lane histograms of agarose gel electrophoresis images by doing projection based on x-axis. In the second step, it utilizes k-means clustering algorithm to classify point values of lane histogram such as left side values, right side values and undesired values. In the third step, column edges of DNA fragments is shown by using mean algorithm and mathematical processes to separate DNA fragments from the background in a fully automated way. In addition to this, the application presents locations of DNA fragments and how many DNA fragments exist on images captured by a scientific camera.

Diffusion-controlled growth of molecular heterostructures: fabrication of two-, one-, and zero-dimensional C(60) nanostructures on pentacene substrates.

PubMed

Breuer, Tobias; Witte, Gregor

2013-10-09

A variety of low dimensional C60 structures has been grown on supporting pentacene multilayers. By choice of substrate temperature during growth the effective diffusion length of evaporated fullerenes and their nucleation at terraces or step edges can be precisely controlled. AFM and SEM measurements show that this enables the fabrication of either 2D adlayers or solely 1D chains decorating substrate steps, while at elevated growth temperature continuous wetting of step edges is prohibited and instead the formation of separated C60 clusters pinned at the pentacene step edges occurs. Remarkably, all structures remain thermally stable at room temperature once they are formed. In addition the various fullerene structures have been overgrown by an additional pentacene capping layer. Utilizing the different probe depth of XRD and NEXAFS, we found that no contiguous pentacene film is formed on the 2D C60 structure, whereas an encapsulation of the 1D and 0D structures with uniformly upright oriented pentacene is achieved, hence allowing the fabrication of low dimensional buried organic heterostructures.

Atomic Oxygen Textured Polymers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Rutledge, Sharon K.; Hunt, Jason D.; Drobotij, Erin; Cales, Michael R.; Cantrell, Gidget

1995-01-01

Atomic oxygen can be used to microscopically alter the surface morphology of polymeric materials in space or in ground laboratory facilities. For polymeric materials whose sole oxidation products are volatile species, directed atomic oxygen reactions produce surfaces of microscopic cones. However, isotropic atomic oxygen exposure results in polymer surfaces covered with lower aspect ratio sharp-edged craters. Isotropic atomic oxygen plasma exposure of polymers typically causes a significant decrease in water contact angle as well as altered coefficient of static friction. Such surface alterations may be of benefit for industrial and biomedical applications. The results of atomic oxygen plasma exposure of thirty-three (33) different polymers are presented, including typical morphology changes, effects on water contact angle, and coefficient of static friction.

Ultra-cold 4He atom beams

NASA Astrophysics Data System (ADS)

Mulders, N.; Wyatt, A. F. G.

1994-02-01

It has been shown that it is possible to create ultra-cold 4He atom beams, using a metal film heater covered with a superfluid helium film. The transient behaviour of the atom pulse can be improved significantly by shaping of the heater pulse. The leading edge of more energetic atoms can be suppressed nearly completely, leaving a core of mono-energetic atoms. The maximum number of atoms in the pulse is determined by the amount of helium in the superfluid film on the heater. This seriously limits the ranges of pulse width and energy over which this beam source can be operated. However, these can be increased significantly by using porous gold smoke heaters.

Three-dimensional evaluation of gettering ability for oxygen atoms at small-angle tilt boundaries in Czochralski-grown silicon crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohno, Yutaka, E-mail: yutakaohno@imr.tohoku.ac.jp; Inoue, Kaihei; Fujiwara, Kozo

2015-06-22

Three-dimensional distribution of oxygen atoms at small-angle tilt boundaries (SATBs) in Czochralski-grown p-type silicon ingots was investigated by atom probe tomography combined with transmission electron microscopy. Oxygen gettering along edge dislocations composing SATBs, post crystal growth, was observed. The gettering ability of SATBs would depend both on the dislocation strain and on the dislocation density. Oxygen atoms would agglomerate in the atomic sites under the tensile hydrostatic stress larger than about 2.0 GPa induced by the dislocations. It was suggested that the density of the atomic sites, depending on the tilt angle of SATBs, determined the gettering ability of SATBs.

Automated generation and ensemble-learned matching of X-ray absorption spectra

NASA Astrophysics Data System (ADS)

Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F. J.; Persson, Kristin A.; Ong, Shyue Ping

2018-12-01

X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak "learners" comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.

Considerations for pattern placement error correction toward 5nm node

NASA Astrophysics Data System (ADS)

Yaegashi, Hidetami; Oyama, Kenichi; Hara, Arisa; Natori, Sakurako; Yamauchi, Shohei; Yamato, Masatoshi; Koike, Kyohei; Maslow, Mark John; Timoshkov, Vadim; Kiers, Ton; Di Lorenzo, Paolo; Fonseca, Carlos

2017-03-01

Multi-patterning has been adopted widely in high volume manufacturing as 193 immersion extension, and it becomes realistic solution of nano-order scaling. In fact, it must be key technology on single directional (1D) layout design [1] for logic devise and it becomes a major option for further scaling technique in SAQP. The requirement for patterning fidelity control is getting savior more and more, stochastic fluctuation as well as LER (Line edge roughness) has to be micro-scopic observation aria. In our previous work, such atomic order controllability was viable in complemented technique with etching and deposition [2]. Overlay issue form major potion in yield management, therefore, entire solution is needed keenly including alignment accuracy on scanner and detectability on overlay measurement instruments. As EPE (Edge placement error) was defined as the gap between design pattern and contouring of actual pattern edge, pattern registration in single process level must be considerable. The complementary patterning to fabricate 1D layout actually mitigates any process restrictions, however, multiple process step, symbolized as LELE with 193-i, is burden to yield management and affordability. Recent progress of EUV technology is remarkable, and it is major potential solution for such complicated technical issues. EUV has robust resolution limit and it must be definitely strong scaling driver for process simplification. On the other hand, its stochastic variation such like shot noise due to light source power must be resolved with any additional complemented technique. In this work, we examined the nano-order CD and profile control on EUV resist pattern and would introduce excellent accomplishments.

Preferred site occupation of 3 d atoms in NixF e4 -xN (x =1 and 3) films revealed by x-ray absorption spectroscopy and magnetic circular dichroism

NASA Astrophysics Data System (ADS)

Takata, Fumiya; Ito, Keita; Takeda, Yukiharu; Saitoh, Yuji; Takanashi, Koki; Kimura, Akio; Suemasu, Takashi

2018-02-01

X-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism measurements were performed at the Ni and Fe L2 ,3 absorption edges for N ixF e4 -xN (x =1 and 3) epitaxial films. Spectral line-shape analysis and element-specific magnetic moment evaluations are presented. Shoulders at approximately 2 eV above the Ni L2 ,3 main peaks in the XAS spectrum of N i3FeN were interpreted to originate from hybridization of orbitals between Ni 3 d at face-centered (II) sites and N 2 p at body-centered sites, while such features were missing in NiF e3N film. Similar shoulders were observed at Fe L2 ,3 edges in both films. These results indicate that the orbitals of Ni atoms did not hybridize with those of N atoms in the NiF e3N film. Hence, Ni atoms preferentially occupied corner (I) sites, where the hybridization was weak because of the relatively long distance between Ni at I sites and N atoms. The relatively large magnetic moment deduced from sum-rule analysis of NiF e3N also showed a good agreement with the presence of Ni atoms at I sites.

Carbon Dioxide Electroreduction into Syngas Boosted by a Partially Delocalized Charge in Molybdenum Sulfide Selenide Alloy Monolayers.

PubMed

Xu, Jiaqi; Li, Xiaodong; Liu, Wei; Sun, Yongfu; Ju, Zhengyu; Yao, Tao; Wang, Chengming; Ju, Huanxin; Zhu, Junfa; Wei, Shiqiang; Xie, Yi

2017-07-24

Structural parameters of ternary transition-metal dichalcogenide (TMD) alloy usually obey Vegard law well, while interestingly it often exhibits boosted electrocatalytic performances relative to its two pristine binary TMDs. To unveil the underlying reasons, we propose an ideal model of ternary TMDs alloy monolayer. As a prototype, MoSeS alloy monolayers are successfully synthesized, in which X-ray absorption fine structure spectroscopy manifests their shortened Mo-S and lengthened Mo-Se bonds, helping to tailor the d-band electronic structure of Mo atoms. Density functional theory calculations illustrate an increased density of states near their conduction band edge, which ensures faster electron transfer confirmed by their lower work function and smaller charge-transfer resistance. Energy calculations show the off-center charge around Mo atoms not only benefits for stabilizing COOH* intermediate confirmed by its most negative formation energy, but also facilitates the rate-limiting CO desorption step verified by CO temperature programmed desorption and electro-stripping tests. As a result, MoSeS alloy monolayers attain the highest 45.2 % Faradaic efficiency for CO production, much larger than that of MoS 2 monolayers (16.6 %) and MoSe 2 monolayers (30.5 %) at -1.15 V vs. RHE. This work discloses how the partially delocalized charge in ternary TMDs alloys accelerates electrocatalytic performances at atomic level, opening new horizons for manipulating CO 2 electroreduction properties. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stairs and Doors Recognition as Natural Landmarks Based on Clouds of 3D Edge-Points from RGB-D Sensors for Mobile Robot Localization.

PubMed

Souto, Leonardo A V; Castro, André; Gonçalves, Luiz Marcos Garcia; Nascimento, Tiago P

2017-08-08

Natural landmarks are the main features in the next step of the research in localization of mobile robot platforms. The identification and recognition of these landmarks are crucial to better localize a robot. To help solving this problem, this work proposes an approach for the identification and recognition of natural marks included in the environment using images from RGB-D (Red, Green, Blue, Depth) sensors. In the identification step, a structural analysis of the natural landmarks that are present in the environment is performed. The extraction of edge points of these landmarks is done using the 3D point cloud obtained from the RGB-D sensor. These edge points are smoothed through the S l 0 algorithm, which minimizes the standard deviation of the normals at each point. Then, the second step of the proposed algorithm begins, which is the proper recognition of the natural landmarks. This recognition step is done as a real-time algorithm that extracts the points referring to the filtered edges and determines to which structure they belong to in the current scenario: stairs or doors. Finally, the geometrical characteristics that are intrinsic to the doors and stairs are identified. The approach proposed here has been validated with real robot experiments. The performed tests verify the efficacy of our proposed approach.

Stairs and Doors Recognition as Natural Landmarks Based on Clouds of 3D Edge-Points from RGB-D Sensors for Mobile Robot Localization†

PubMed Central

Castro, André; Nascimento, Tiago P.

2017-01-01

Natural landmarks are the main features in the next step of the research in localization of mobile robot platforms. The identification and recognition of these landmarks are crucial to better localize a robot. To help solving this problem, this work proposes an approach for the identification and recognition of natural marks included in the environment using images from RGB-D (Red, Green, Blue, Depth) sensors. In the identification step, a structural analysis of the natural landmarks that are present in the environment is performed. The extraction of edge points of these landmarks is done using the 3D point cloud obtained from the RGB-D sensor. These edge points are smoothed through the Sl0 algorithm, which minimizes the standard deviation of the normals at each point. Then, the second step of the proposed algorithm begins, which is the proper recognition of the natural landmarks. This recognition step is done as a real-time algorithm that extracts the points referring to the filtered edges and determines to which structure they belong to in the current scenario: stairs or doors. Finally, the geometrical characteristics that are intrinsic to the doors and stairs are identified. The approach proposed here has been validated with real robot experiments. The performed tests verify the efficacy of our proposed approach. PMID:28786925

Physical vapor deposition of one-dimensional nanoparticle arrays on graphite: seeding the electrodeposition of gold nanowires.

PubMed

Cross, C E; Hemminger, J C; Penner, R M

2007-09-25

One-dimensional (1D) ensembles of 2-15 nm diameter gold nanoparticles were prepared using physical vapor deposition (PVD) on highly oriented pyrolytic graphite (HOPG) basal plane surfaces. These 1D Au nanoparticle ensembles (NPEs) were prepared by depositing gold (0.2-0.6 nm/s) at an equivalent thickness of 3-4 nm onto HOPG surfaces at 670-690 K. Under these conditions, vapor-deposited gold nucleated selectively at the linear step edge defects present on these HOPG surfaces with virtually no nucleation of gold particles on terraces. The number density of 2-15 nm diameter gold particles at step edges was 30-40 microm-1. These 1D NPEs were up to a millimeter in length and organized into parallel arrays on the HOPG surface, following the organization of step edges. Surprisingly, the deposition of more gold by PVD did not lead to the formation of continuous gold nanowires at step edges under the range of sample temperature or deposition flux we have investigated. Instead, these 1D Au NPEs were used as nucleation templates for the preparation by electrodeposition of gold nanowires. The electrodeposition of gold occurred selectively on PVD gold nanoparticles over the potential range from 700-640 mV vs SCE, and after optimization of the electrodeposition parameters continuous gold nanowires as small as 80-90 nm in diameter and several micrometers in length were obtained.

Polarization Dependent X-ray Absorption Spectroscopy of the TiO2 Polymorphs Anatase (001) and Rutile (001)

NASA Astrophysics Data System (ADS)

Ederer, D. L.; Ruzycki, N.; Schuler, T.; Zhang, G. P.; Callcott, T. A.; Nachimuthu, P.; Perera, R. C. C.

2002-03-01

Polarization Dependent X-ray Absorption Spectroscopy of the TiO2 Polymorphs Anatase (001) and Rutile (001) N. Ruzycki^a, T. Schuler^a, D.L. Ederer^a, T. A. Callcott^, G. P. Zhang^b, P. Nachimuthu^c,d, and R.C.C. Perera^c a-Tulane University, Department of Physics, New Orleans, LA, 70118 b- Univesity of Tennessee, Department of Physics and Astronomy, Knoxville, TN, 37996 c- Center for X-ray Optics, Lawrence Berkeley Laboratory, Berkeley, CA, d- Department of Chemistry, University of Nevada Las Vegas, Las Vegas NV, 89154 TiO2 is a useful industrial catalyst and has applications in gas sensing and photoelectric devices. All structures consist of octrahedrally-coordinated Ti atoms and three-fold coordinated O atoms. Anatase and rutile differ mainly in the amount of distortion in the octahedra. Because Soft X-ray Absorption Spectroscoy (SXAS) is sensitive to the ligand field, these small differences are reflected the spectra. In the experiment the electronic polarization vector was varied angulary along the equatorial and the longitudnal axes of the sixfold coordinated titanium atoms. This study showed a strong polarization dependence at the oxygen K-edge for rutile (001) and the anatase (001) in the t_2g and eg region for the equatorial bonds. The Titanium L-edge showed a smaller polarization dependence. There was no polarization dependence in the longitudinal direction for anatase (001) or rutile (001) in either the oxygen K-edge or the Ti-L edge. These data are compared with calculations of polarization-dependent matrix elements of the transitions.

X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

NASA Astrophysics Data System (ADS)

Ching, Wai-Yim; Rulis, Paul

2009-03-01

Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B12) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

Graphene-edge dielectrophoretic tweezers for trapping of biomolecules.

PubMed

Barik, Avijit; Zhang, Yao; Grassi, Roberto; Nadappuram, Binoy Paulose; Edel, Joshua B; Low, Tony; Koester, Steven J; Oh, Sang-Hyun

2017-11-30

The many unique properties of graphene, such as the tunable optical, electrical, and plasmonic response make it ideally suited for applications such as biosensing. As with other surface-based biosensors, however, the performance is limited by the diffusive transport of target molecules to the surface. Here we show that atomically sharp edges of monolayer graphene can generate singular electrical field gradients for trapping biomolecules via dielectrophoresis. Graphene-edge dielectrophoresis pushes the physical limit of gradient-force-based trapping by creating atomically sharp tweezers. We have fabricated locally backgated devices with an 8-nm-thick HfO 2 dielectric layer and chemical-vapor-deposited graphene to generate 10× higher gradient forces as compared to metal electrodes. We further demonstrate near-100% position-controlled particle trapping at voltages as low as 0.45 V with nanodiamonds, nanobeads, and DNA from bulk solution within seconds. This trapping scheme can be seamlessly integrated with sensors utilizing graphene as well as other two-dimensional materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dey, Ritu; Ghosh, Joydeep; Chowdhuri, M. B.

Neutral particle behavior in Aditya tokamak, which has a circular poloidal ring limiter at one particular toroidal location, has been investigated using DEGAS2 code. The code is based on the calculation using Monte Carlo algorithms and is mainly used in tokamaks with divertor configuration. This code has been successfully implemented in Aditya tokamak with limiter configuration. The penetration of neutral hydrogen atom is studied with various atomic and molecular contributions and it is found that the maximum contribution comes from the dissociation processes. For the same, H α spectrum is also simulated which was matched with the experimental one. Themore » dominant contribution around 64% comes from molecular dissociation processes and neutral particle is generated by those processes have energy of ~ 2.0 eV. Furthermore, the variation of neutral hydrogen density and H α emissivity profile are analysed for various edge temperature profiles and found that there is not much changes in H α emission at the plasma edge with the variation of edge temperature (7 to 40 eV).« less

Observation of entanglement of a single photon with a trapped atom.

PubMed

Volz, Jürgen; Weber, Markus; Schlenk, Daniel; Rosenfeld, Wenjamin; Vrana, Johannes; Saucke, Karen; Kurtsiefer, Christian; Weinfurter, Harald

2006-01-27

We report the observation of entanglement between a single trapped atom and a single photon at a wavelength suitable for low-loss communication over large distances, thereby achieving a crucial step towards long range quantum networks. To verify the entanglement, we introduce a single atom state analysis. This technique is used for full state tomography of the atom-photon qubit pair. The detection efficiency and the entanglement fidelity are high enough to allow in a next step the generation of entangled atoms at large distances, ready for a final loophole-free Bell experiment.

Silicon K-edge XANES spectra of silicate minerals

NASA Astrophysics Data System (ADS)

Li, Dien; Bancroft, G. M.; Fleet, M. E.; Feng, X. H.

1995-03-01

Silicon K-edge x-ray absorption near-edge structure (XANES) spectra of a selection of silicate and aluminosilicate minerals have been measured using synchrotron radiation (SR). The spectra are qualitatively interpreted based on MO calculation of the tetrahedral SiO{4/4-}cluster. The Si K-edge generally shifts to higher energy with increased polymerization of silicates by about 1.3 eV, but with considerable overlap for silicates of different polymerization types. The substitution of Al for Si shifts the Si K-edge to lower energy. The chemical shift of Si K-edge is also sensitive to cations in more distant atom shells; for example, the Si K-edge shifts to lower energy with the substitution of Al for Mg in octahedral sites. The shifts of the Si K-edge show weak correlation with average Si-O bond distance (dSi-O), Si-O bond valence (sSi-O) and distortion of SiO4 tetrahedra, due to the crystal structure complexity of silicate minerals and multiple factors effecting the x-ray absorption processes.

Temperature dependence of pre-edge features in Ti K-edge XANES spectra for ATiO₃ (A = Ca and Sr), A₂TiO₄ (A = Mg and Fe), TiO₂ rutile and TiO₂ anatase.

PubMed

Hiratoko, Tatsuya; Yoshiasa, Akira; Nakatani, Tomotaka; Okube, Maki; Nakatsuka, Akihiko; Sugiyama, Kazumasa

2013-07-01

XANES (X-ray absorption near-edge structure) spectra of the Ti K-edges of ATiO3 (A = Ca and Sr), A2TiO4 (A = Mg and Fe), TiO2 rutile and TiO2 anatase were measured in the temperature range 20-900 K. Ti atoms for all samples were located in TiO6 octahedral sites. The absorption intensity invariant point (AIIP) was found to be between the pre-edge and post-edge. After the AIIP, amplitudes damped due to Debye-Waller factor effects with temperature. Amplitudes in the pre-edge region increased with temperature normally by thermal vibration. Use of the AIIP peak intensity as a standard point enables a quantitative comparison of the intensity of the pre-edge peaks in various titanium compounds over a wide temperature range.

Towards ALD thin film stabilized single-atom Pd 1 catalysts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piernavieja-Hermida, Mar; Lu, Zheng; White, Anderson

Supported precious metal single-atom catalysts have shown interesting activity and selectivity in recent studies. However, agglomeration of these highly mobile mononuclear surface species can eliminate their unique catalytic properties. In this paper, we study a strategy for synthesizing thin film stabilized single-atom Pd 1 catalysts using atomic layer deposition (ALD). The thermal stability of the Pd 1 catalysts is significantly enhanced by creating a nanocavity thin film structure. In situ infrared spectroscopy and Pd K-edge X-ray absorption spectroscopy (XAS) revealed that the Pd 1 was anchored on the surface through chlorine sites. The thin film stabilized Pd 1 catalysts weremore » thermally stable under both oxidation and reduction conditions. The catalytic performance in the methanol decomposition reaction is found to depend on the thickness of protecting layers. While Pd 1 catalysts showed promising activity at low temperature in a methanol decomposition reaction, 14 cycle TiO 2 protected Pd 1 was less active at high temperature. Pd L 3 edge XAS indicated that the low reactivity compared with Pd nanoparticles is due to the strong adsorption of carbon monoxide even at 250 °C. Lastly, these results clearly show that the ALD nanocavities provide a basis for future design of single-atom catalysts that are highly efficient and stable.« less

Towards ALD thin film stabilized single-atom Pd 1 catalysts

DOE PAGES

Piernavieja-Hermida, Mar; Lu, Zheng; White, Anderson; ...

2016-07-27

Supported precious metal single-atom catalysts have shown interesting activity and selectivity in recent studies. However, agglomeration of these highly mobile mononuclear surface species can eliminate their unique catalytic properties. In this paper, we study a strategy for synthesizing thin film stabilized single-atom Pd 1 catalysts using atomic layer deposition (ALD). The thermal stability of the Pd 1 catalysts is significantly enhanced by creating a nanocavity thin film structure. In situ infrared spectroscopy and Pd K-edge X-ray absorption spectroscopy (XAS) revealed that the Pd 1 was anchored on the surface through chlorine sites. The thin film stabilized Pd 1 catalysts weremore » thermally stable under both oxidation and reduction conditions. The catalytic performance in the methanol decomposition reaction is found to depend on the thickness of protecting layers. While Pd 1 catalysts showed promising activity at low temperature in a methanol decomposition reaction, 14 cycle TiO 2 protected Pd 1 was less active at high temperature. Pd L 3 edge XAS indicated that the low reactivity compared with Pd nanoparticles is due to the strong adsorption of carbon monoxide even at 250 °C. Lastly, these results clearly show that the ALD nanocavities provide a basis for future design of single-atom catalysts that are highly efficient and stable.« less

Superradiance for Atoms Trapped along a Photonic Crystal Waveguide

NASA Astrophysics Data System (ADS)

Goban, A.; Hung, C.-L.; Hood, J. D.; Yu, S.-P.; Muniz, J. A.; Painter, O.; Kimble, H. J.

2015-08-01

We report observations of superradiance for atoms trapped in the near field of a photonic crystal waveguide (PCW). By fabricating the PCW with a band edge near the D1 transition of atomic cesium, strong interaction is achieved between trapped atoms and guided-mode photons. Following short-pulse excitation, we record the decay of guided-mode emission and find a superradiant emission rate scaling as Γ¯SR∝N ¯Γ1 D for average atom number 0.19 ≲N ¯≲2.6 atoms, where Γ1 D/Γ'=1.0 ±0.1 is the peak single-atom radiative decay rate into the PCW guided mode, and Γ' is the radiative decay rate into all the other channels. These advances provide new tools for investigations of photon-mediated atom-atom interactions in the many-body regime.

Iron aluminide knife and method thereof

DOEpatents

Sikka, V.K.

1997-08-05

Fabricating an article of manufacture having a Fe{sub 3}Al-based alloy cutting edge is discussed. The fabrication comprises the steps of casting an Fe{sub 3}Al-based alloy, extruding into rectangular cross section, rolling into a sheet at 800 C for a period of time followed by rolling at 650 C, cutting the rolled sheet into an article having an edge, and grinding the edge of the article to form a cutting edge. 1 fig.

Simultaneous laser cutting and welding of metal foil to edge of a plate

DOEpatents

Pernicka, John C.; Benson, David K.; Tracy, C. Edwin

1996-01-01

A method of welding an ultra-thin foil to the edge of a thicker sheet to form a vacuum insulation panel comprising the steps of providing an ultra-thin foil having a thickness less than 0.002, providing a top plate having an edge and a bottom plate having an edge, clamping the foil to the edge of the plate wherein the clamps act as heat sinks to distribute heat through the foil, providing a laser, moving the laser relative to the foil and the plate edges to form overlapping weld beads to weld the foil to the plate edges while simultaneously cutting the foil along the weld line formed by the overlapping beads.

Probing single magnon excitations in Sr₂IrO₄ using O K-edge resonant inelastic x-ray scattering.

PubMed

Liu, X; Dean, M P M; Liu, J; Chiuzbăian, S G; Jaouen, N; Nicolaou, A; Yin, W G; Rayan Serrao, C; Ramesh, R; Ding, H; Hill, J P

2015-05-27

Resonant inelastic x-ray scattering (RIXS) at the L-edge of transition metal elements is now commonly used to probe single magnon excitations. Here we show that single magnon excitations can also be measured with RIXS at the K-edge of the surrounding ligand atoms when the center heavy metal elements have strong spin-orbit coupling. This is demonstrated with oxygen K-edge RIXS experiments on the perovskite Sr2IrO4, where low energy peaks from single magnon excitations were observed. This new application of RIXS has excellent potential to be applied to a wide range of magnetic systems based on heavy elements, for which the L-edge RIXS energy resolution in the hard x-ray region is usually poor.

Quasi-four-body treatment of charge transfer in the collision of protons with atomic helium: I. Thomas related mechanisms

NASA Astrophysics Data System (ADS)

Safarzade, Zohre; Fathi, Reza; Shojaei Akbarabadi, Farideh; Bolorizadeh, Mohammad A.

2018-04-01

The scattering of a completely bare ion by atoms larger than hydrogen is at least a four-body interaction, and the charge transfer channel involves a two-step process. Amongst the two-step interactions of the high-velocity single charge transfer in an anion-atom collision, there is one whose amplitude demonstrates a peak in the angular distribution of the cross sections. This peak, the so-called Thomas peak, was predicted by Thomas in a two-step interaction, classically, which could also be described through three-body quantum mechanical models. This work discusses a four-body quantum treatment of the charge transfer in ion-atom collisions, where two-step interactions illustrating a Thomas peak are emphasized. In addition, the Pauli exclusion principle is taken into account for the initial and final states as well as the operators. It will be demonstrated that there is a momentum condition for each two-step interaction to occur in a single charge transfer channel, where new classical interactions lead to the Thomas mechanism.

Atom-atom interactions around the band edge of a photonic crystal waveguide

NASA Astrophysics Data System (ADS)

Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

2016-09-01

Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxxE(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e-κx|x|E(x)∝e-κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1D1 line of atomic cesium for N¯=3.0±0.5N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

The use of C-near edge X-ray absorption fine structure spectroscopy for the elaboration of chemistry in lignocellulosics

Treesearch

Lucian A. Lucia; Hiroki Nanko; Alan W. Rudie; Doug G. Mancosky; Sue Wirick

2006-01-01

The research presented elucidates the oxidation chemistry occurring in hydrogen peroxide bleached kraft pulp fibers by employing carbon near edge x-ray absorption fine structure spectroscopy (C-NEXAFS). C-NEXAFS is a soft x-ray technique that selectively interrogates atomic moieties using photoelectrons (Xrays) of variable energies. The X1A beam line at the National...

The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

PubMed

Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

2015-11-01

Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

Atomic cluster collisions

NASA Astrophysics Data System (ADS)

Korol, Andrey V.; Solov'yov, Andrey

2013-01-01

Atomic cluster collisions are a field of rapidly emerging research interest by both experimentalists and theorists. The international symposium on atomic cluster collisions (ISSAC) is the premier forum to present cutting-edge research in this field. It was established in 2003 and the most recent conference was held in Berlin, Germany in July of 2011. This Topical Issue presents original research results from some of the participants, who attended this conference. This issues specifically focuses on two research areas, namely Clusters and Fullerenes in External Fields and Nanoscale Insights in Radiation Biodamage.

Reflectivity around the gold L-edges of x-ray reflector of the soft x-ray telescope onboard ASTRO-H

NASA Astrophysics Data System (ADS)

Maeda, Yoshitomo; Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsuishi, Ikuyuki; Saji, Shigetaka; Sato, Toshiki; Tachibana, Sasagu; Mori, Hideyuki; Christensen, Finn; Brejnholt, Nicolai; Nitta, Kiyofumi; Uruga, Tomoya

2016-07-01

We report the atomic scattering factor in the 11.2{15.4 keV for the ASTRO-H Soft X-ray Telescope (SXT)9 obtained in the ground based measurements. The large effective area of the SXT covers above 10 keV. In fact, the flight data show the spectra of the celestical objects in the hard X-ray band. In order to model the area, the reflectivity measurements in the 11.2{15.4 keV band with the energy pitch of 0.4 { 0.7 eV were made in the synchrotron beamline Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the gold's L-I, II, and III transitions are identified, of which the depths are found to be roughly 60% shallower than those expected from the Henke's atomic scattering factor.

Comparison of the Results of MISSE 6 Atomic Oxygen Erosion Yields of Layered Kapton H Films with Monte Carlo Computational Predictions

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Groh, Kim De; Kneubel, Christian A.

2014-01-01

A space experiment flown as part of the Materials International Space Station Experiment 6B (MISSE 6B) was designed to compare the atomic oxygen erosion yield (Ey) of layers of Kapton H polyimide with no spacers between layers with that of layers of Kapton H with spacers between layers. The results were compared to a solid Kapton H (DuPont, Wilmington, DE) sample. Monte Carlo computational modeling was performed to optimize atomic oxygen interaction parameter values to match the results of both the MISSE 6B multilayer experiment and the undercut erosion profile from a crack defect in an aluminized Kapton H sample flown on the Long Duration Exposure Facility (LDEF). The Monte Carlo modeling produced credible agreement with space results of increased Ey for all samples with spacers as well as predicting the space-observed enhancement in erosion near the edges of samples due to scattering from the beveled edges of the sample holders.

Reflectivity Around the Gold L-Edges of X-Ray Reflector of the Soft X-Ray Telescope Onboard ASTRO-H

NASA Technical Reports Server (NTRS)

Maeda, Yoshitomo; Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsuishi, Ikuyuki; Saji, Shigetaka;

Photoabsorption of the molecular IH cation at the iodine 3 d absorption edge

NASA Astrophysics Data System (ADS)

Klumpp, Stephan; Guda, Alexander A.; Schubert, Kaja; Mertens, Karolin; Hellhund, Jonas; Müller, Alfred; Schippers, Stefan; Bari, Sadia; Martins, Michael

2018-03-01

Yields of atomic iodine Iq + (q ≥2 ) fragments resulting from photoexcitation and photoionization of the target ions IH+ and I+ have been measured in the photon-energy range 610-680 eV, which comprises the thresholds for iodine 3 d ionization. The measured ion-yield spectra show two strong and broad resonance features due to the excitation of the 3 d3 /2 ,5 /2 electrons into ɛ f states rather similar for both parent ions. In the 3 d pre-edge range, excitations into (n p π ) -like orbitals and into an additional σ* orbital are found for IH+, which have been identified by comparison of the atomic I+ and molecular IH+ data and with the help of (time-dependent) density functional theory (DFT) and atomic Hartree-Fock calculations. The (5 p π ) orbital is almost atomlike, whereas all other resonances of the IH+ primary ion show a more pronounced molecular character, which is deduced from the chemical shifts of the resonances and the theoretical analysis.

Segmentation and Quantitative Analysis of Apoptosis of Chinese Hamster Ovary Cells from Fluorescence Microscopy Images.

PubMed

Du, Yuncheng; Budman, Hector M; Duever, Thomas A

2017-06-01

Accurate and fast quantitative analysis of living cells from fluorescence microscopy images is useful for evaluating experimental outcomes and cell culture protocols. An algorithm is developed in this work to automatically segment and distinguish apoptotic cells from normal cells. The algorithm involves three steps consisting of two segmentation steps and a classification step. The segmentation steps are: (i) a coarse segmentation, combining a range filter with a marching square method, is used as a prefiltering step to provide the approximate positions of cells within a two-dimensional matrix used to store cells' images and the count of the number of cells for a given image; and (ii) a fine segmentation step using the Active Contours Without Edges method is applied to the boundaries of cells identified in the coarse segmentation step. Although this basic two-step approach provides accurate edges when the cells in a given image are sparsely distributed, the occurrence of clusters of cells in high cell density samples requires further processing. Hence, a novel algorithm for clusters is developed to identify the edges of cells within clusters and to approximate their morphological features. Based on the segmentation results, a support vector machine classifier that uses three morphological features: the mean value of pixel intensities in the cellular regions, the variance of pixel intensities in the vicinity of cell boundaries, and the lengths of the boundaries, is developed for distinguishing apoptotic cells from normal cells. The algorithm is shown to be efficient in terms of computational time, quantitative analysis, and differentiation accuracy, as compared with the use of the active contours method without the proposed preliminary coarse segmentation step.

Practical Study for the Properties of Hueckel Edge Detection Operator

NASA Astrophysics Data System (ADS)

Jabbar, Hameed M. Abdul; Hatem, Amal J.; Ameer, Inbethaq M. A. Abdul

2018-05-01

The first practical study for the Hueckel edge detection operator was presented in this research, where it is tested on standard step edge set images. A number of criteria were adopted to evaluate its practical performance, which is the accuracy in detecting the edges direction, the error in the edges location (dislocation), edges width, the calculated edge goodness criterion and the consumed execution time. These criteria were studied with the edge direction and the used disk radius of the Hueckel edge detection operator. Important notes were recorded for the performance of this operator depending on the direction of the edge and/or with the radius of the used disk. There is a variation in the performance of the operator in terms of precision in detecting of the edges direction and position. A discussion was presented for the all criteria adopted in the research.

Two-step growth of two-dimensional WSe 2/MoSe 2 heterostructures

DOE PAGES

Gong, Yongji; Lei, Sidong; Lou, Jun; ...

2015-08-03

Two dimensional (2D) materials have attracted great attention due to their unique properties and atomic thickness. Although various 2D materials have been successfully synthesized with different optical and electrical properties, a strategy for fabricating 2D heterostructures must be developed in order to construct more complicated devices for practical applications. Here we demonstrate for the first time a two-step chemical vapor deposition (CVD) method for growing transition-metal dichalcogenide (TMD) heterostructures, where MoSe 2 was synthesized first and followed by an epitaxial growth of WSe 2 on the edge and on the top surface of MoSe 2. Compared to previously reported one-stepmore » growth methods, this two-step growth has the capability of spatial and size control of each 2D component, leading to much larger (up to 169 μm) heterostructure size, and cross-contamination can be effectively minimized. Furthermore, this two-step growth produces well-defined 2H and 3R stacking in the WSe 2/MoSe 2 bilayer regions and much sharper in-plane interfaces than the previously reported MoSe 2/WSe 2 heterojunctions obtained from one-step growth methods. The resultant heterostructures with WSe 2/MoSe 2 bilayer and the exposed MoSe 2 monolayer display rectification characteristics of a p-n junction, as revealed by optoelectronic tests, and an internal quantum efficiency of 91% when functioning as a photodetector. As a result, a photovoltaic effect without any external gates was observed, showing incident photon to converted electron (IPCE) efficiencies of approximately 0.12%, providing application potential in electronics and energy harvesting.« less

STM/STS investigation of edge structure in epitaxial graphene

NASA Astrophysics Data System (ADS)

Ridene, M.; Girard, J. C.; Travers, L.; David, C.; Ouerghi, A.

2012-08-01

In this paper, we have used low temperature scanning tunneling microscopy and spectroscopy (LT-STM/STS) to study zigzag or armchair edges of epitaxial graphene on 6H-SiC (0001). The monolayer carbon structures exhibit occasionally one-dimensional ridge (1D) in close vicinity to step edge. This ridge exhibits different edges orientations in armchair-zigzag transition which give rise to different local density of states (LDOS) along this 1D structure. This ridge formation is likely explained by residual compressive in-plane stresses.

Interaction of phosphine with Si(100) from core-level photoemission and real-time scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Lin, Deng-Sung; Ku, Tsai-Shuan; Chen, Ru-Ping

2000-01-01

In this paper, we investigate the interaction of phosphine (PH3) on the Si(100)-2×1 surface at temperatures between 635 and 900 K. The hydrogen desorption, growth mode, surface morphology, and chemical composition and ordering of the surface layer are examined by synchrotron radiation core-level photoemission and real-time high-temperature scanning tunneling microscopy. The P 2p core-level spectra indicate that decomposition of PHn is complete above ~550 K and the maximum P coverage is strongly influenced by the growth temperature, which governs the coverage of H-terminated sites. The scanning tunneling microscopy (STM) images taken at real time during PH3 exposure indicate that a surface phosphorus atom readily and randomly displaces one Si atom from the substrate. The ejected Si diffuses, nucleates, and incorporates itself into islands or step edges, leading to similar growth behavior as that found in Si chemical vapor deposition. Line defects both perpendicular and parallel to the dimer rows are observed on the nearly P-saturated surface. Perpendicular line defects act as a strain relief mechanism. Parallel line defects result from growth kinetics. STM images also indicate that incorporating a small amount of phosphorus eliminates the line defects in the Si(100)-2×n surface.

Adaptive color demosaicing and false color removal

NASA Astrophysics Data System (ADS)

Guarnera, Mirko; Messina, Giuseppe; Tomaselli, Valeria

2010-04-01

Color interpolation solutions drastically influence the quality of the whole image generation pipeline, so they must guarantee the rendering of high quality pictures by avoiding typical artifacts such as blurring, zipper effects, and false colors. Moreover, demosaicing should avoid emphasizing typical artifacts of real sensors data, such as noise and green imbalance effect, which would be further accentuated by the subsequent steps of the processing pipeline. We propose a new adaptive algorithm that decides the interpolation technique to apply to each pixel, according to its neighborhood analysis. Edges are effectively interpolated through a directional filtering approach that interpolates the missing colors, selecting the suitable filter depending on edge orientation. Regions close to edges are interpolated through a simpler demosaicing approach. Thus flat regions are identified and low-pass filtered to eliminate some residual noise and to minimize the annoying green imbalance effect. Finally, an effective false color removal algorithm is used as a postprocessing step to eliminate residual color errors. The experimental results show how sharp edges are preserved, whereas undesired zipper effects are reduced, improving the edge resolution itself and obtaining superior image quality.

Relating electronic and geometric structure of atomic layer deposited BaTiO 3 to its electrical properties

DOE PAGES

Torgersen, Jan; Acharya, Shinjita; Dadlani, Anup Lal; ...

2016-03-24

Atomic layer deposition allows the fabrication of BaTiO 3 (BTO) ultrathin films with tunable dielectric properties, which is a promising material for electronic and optical technology. Industrial applicability necessitates a better understanding of their atomic structure and corresponding properties. Through the use of element-specific X-ray absorption near edge structure (XANES) analysis, O K-edge of BTO as a function of cation composition and underlying substrate (RuO 2 and SiO 2) is revealed. By employing density functional theory and multiple scattering simulations, we analyze the distortions in BTO’s bonding environment captured by the XANES spectra. The spectral weight shifts to lower energymore » with increasing Ti content and provides an atomic scale (microscopic) explanation for the increase in leakage current density. Differences in film morphologies in the first few layers near substrate–film interfaces reveal BTO’s homogeneous growth on RuO 2 and its distorted growth on SiO 2. As a result, this work links structural changes to BTO thin-film properties and provides insight necessary for optimizing future BTO and other ternary metal oxide-based thin-film devices.« less

Analysis of pulsed-neutron powder diffraction patterns of the icosahedral quasicrystals Pd3Siu and AlCuLiMg (three alloys) as twinned cubic crystals with large units.

PubMed Central

Pauling, L

1991-01-01

The low-Q peaks on three pulsed-neutron powder patterns (total, U differential, and Pd differential) of the icosahedral quasicrystal Pd3SiU have been indexed on the basis of an assumed cubic structure of the crystals that by icosahedral twinning form the quasicrystal. The primitive unit cube is found to have edge length 56.20 A and to contain approximately 12,100 atoms. Similar analyses of pulsed-neutron patterns of Al55Cu10Li35, Al55Cu10Li30Mg5, and Al510Cu125Li235Mg130 give values of the cube edge length 58.3, 58.5, and 58.4 A, respectively, with approximately 11,650 atoms in the unit cube. It is suggested that the unit contains eight complexes in the beta-W positions, plus some small interstitial groups of atoms, with each complex consisting of a centered icosahedron of 13 clusters, each of 116 atoms with the icosahedral structure found in the body-centered cubic crystal Mg32(Al,Zn)49. PMID:11607201

Analysis of pulsed-neutron powder diffraction patterns of the icosahedral quasicrystals Pd3Siu and AlCuLiMg (three alloys) as twinned cubic crystals with large units.

PubMed

Pauling, L

1991-08-01

The low-Q peaks on three pulsed-neutron powder patterns (total, U differential, and Pd differential) of the icosahedral quasicrystal Pd3SiU have been indexed on the basis of an assumed cubic structure of the crystals that by icosahedral twinning form the quasicrystal. The primitive unit cube is found to have edge length 56.20 A and to contain approximately 12,100 atoms. Similar analyses of pulsed-neutron patterns of Al55Cu10Li35, Al55Cu10Li30Mg5, and Al510Cu125Li235Mg130 give values of the cube edge length 58.3, 58.5, and 58.4 A, respectively, with approximately 11,650 atoms in the unit cube. It is suggested that the unit contains eight complexes in the beta-W positions, plus some small interstitial groups of atoms, with each complex consisting of a centered icosahedron of 13 clusters, each of 116 atoms with the icosahedral structure found in the body-centered cubic crystal Mg32(Al,Zn)49.

36 CFR 1192.79 - Floors, steps and thresholds.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Light Rail Vehicles and Systems § 1192.79 Floors, steps and thresholds. (a) Floor surfaces on aisles... accommodated shall be slip-resistant. (b) All thresholds and step edges shall have a band of color(s) running... floor, either light-on-dark or dark-on-light. ...

36 CFR 1192.79 - Floors, steps and thresholds.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Light Rail Vehicles and Systems § 1192.79 Floors, steps and thresholds. (a) Floor surfaces on aisles... accommodated shall be slip-resistant. (b) All thresholds and step edges shall have a band of color(s) running... floor, either light-on-dark or dark-on-light. ...

36 CFR 1192.79 - Floors, steps and thresholds.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Light Rail Vehicles and Systems § 1192.79 Floors, steps and thresholds. (a) Floor surfaces on aisles... accommodated shall be slip-resistant. (b) All thresholds and step edges shall have a band of color(s) running... floor, either light-on-dark or dark-on-light. ...

Reconstructing Genetic Regulatory Networks Using Two-Step Algorithms with the Differential Equation Models of Neural Networks.

PubMed

Chen, Chi-Kan

2017-07-26

The identification of genetic regulatory networks (GRNs) provides insights into complex cellular processes. A class of recurrent neural networks (RNNs) captures the dynamics of GRN. Algorithms combining the RNN and machine learning schemes were proposed to reconstruct small-scale GRNs using gene expression time series. We present new GRN reconstruction methods with neural networks. The RNN is extended to a class of recurrent multilayer perceptrons (RMLPs) with latent nodes. Our methods contain two steps: the edge rank assignment step and the network construction step. The former assigns ranks to all possible edges by a recursive procedure based on the estimated weights of wires of RNN/RMLP (RE RNN /RE RMLP ), and the latter constructs a network consisting of top-ranked edges under which the optimized RNN simulates the gene expression time series. The particle swarm optimization (PSO) is applied to optimize the parameters of RNNs and RMLPs in a two-step algorithm. The proposed RE RNN -RNN and RE RMLP -RNN algorithms are tested on synthetic and experimental gene expression time series of small GRNs of about 10 genes. The experimental time series are from the studies of yeast cell cycle regulated genes and E. coli DNA repair genes. The unstable estimation of RNN using experimental time series having limited data points can lead to fairly arbitrary predicted GRNs. Our methods incorporate RNN and RMLP into a two-step structure learning procedure. Results show that the RE RMLP using the RMLP with a suitable number of latent nodes to reduce the parameter dimension often result in more accurate edge ranks than the RE RNN using the regularized RNN on short simulated time series. Combining by a weighted majority voting rule the networks derived by the RE RMLP -RNN using different numbers of latent nodes in step one to infer the GRN, the method performs consistently and outperforms published algorithms for GRN reconstruction on most benchmark time series. The framework of two-step algorithms can potentially incorporate with different nonlinear differential equation models to reconstruct the GRN.

Atomic multiplets at the L2,3 edge of 3d transition metals and the ligand K edge in x-ray absorption spectroscopy of ionic systems

NASA Astrophysics Data System (ADS)

Olalde-Velasco, P.; Jiménez-Mier, J.; Denlinger, J.; Yang, W.-L.

2013-06-01

Experimental X-ray absorption spectra at the fluorine K and transition metal L2,3 absorption edges of the MF2 (M=Cr-Ni) family are presented. Ligand field calculations in D4h symmetry show very good agreement with the transition metal L2,3 XAS spectra. To successfully explain nominal Cr2+ L2,3 XAS spectrum in CrF2, the inclusion of Cr+ and Cr3+ was needed implying the presence of a disproportionation reaction. The multiplet calculations were then modified to remove the structure of the 2p hole in the calculated M 2p→3d absorption spectra. These results for the 3dn+1 states are in one to one correspondence with the leading edge structures found at the fluorine K edge. A direct comparison with the metal L2,3 edges also indicates that there is evidence of the metal multiplet at the fluorine K pre-edge structures.

Longitudinal Evaluation of Wound Healing after Penetrating Corneal Injury: Anterior Segment Optical Coherence Tomography Study.

PubMed

Zheng, Kang Keng; Cai, Jianhao; Rong, Shi Song; Peng, Kun; Xia, Honghe; Jin, Chuan; Lu, Xuehui; Liu, Xinyu; Chen, Haoyu; Jhanji, Vishal

2017-07-01

Ocular imaging can enhance our understanding of wound healing. We report anterior segment optical coherence tomography (ASOCT) findings in penetrating corneal injury. Serial ASOCT was performed after repair of penetrating corneal injury. Internal aberrations of wound edges were labeled as "steps" or "gaps" on ASOCT images. The wound type was characterized as: type 1: continuous inner wound edge or step height ≤ 80 µm; type 2: step height > 80 µm; type 3: gap between wound edges; and type 4: intraocular tissue adherent to wound. Surgical outcomes of different wound types were compared. 50 consecutive patients were included (6 females, 44 males; mean age 33 ± 12 years). The average size of wound was 4.2 ± 2.6 mm (type 1, 8 eyes; type 2, 27 eyes; type 3, 12 eyes; type 4, 3 eyes). At the end of 3 months, 70% (n = 35) of the wounds were type 1. At the end of 6 months, all type 1 wounds had healed completely, whereas about half of type 2 (48.1%) and type 3 (50%) wounds had recovered to type 1 configuration. The wound type at baseline affected the height of step (p = 0.047) and corneal thickness at 6 months (p = 0.035). ASOCT is a useful tool for monitoring wound healing in cases with penetrating corneal injury. Majority of the wound edges appose between 3 and 6 months after trauma. In our study, baseline wound configuration affected the healing pattern.

Large voltage modulation in superconducting quantum interference devices with submicron-scale step-edge junctions

NASA Astrophysics Data System (ADS)

Lam, Simon K. H.

2017-09-01

A promising direction to improve the sensitivity of a SQUID is to increase its junction's normal resistance value, Rn, as the SQUID modulation voltage scales linearly with Rn. As a first step to develop highly sensitive single layer SQUID, submicron scale YBCO grain boundary step edge junctions and SQUIDs with large Rn were fabricated and studied. The step-edge junctions were reduced to submicron scale to increase their Rn values using focus ion beam, FIB and the measurement of transport properties were performed from 4.3 to 77 K. The FIB induced deposition layer proves to be effective to minimize the Ga ion contamination during the FIB milling process. The critical current-normal resistance value of submicron junction at 4.3 K was found to be 1-3 mV, comparable to the value of the same type of junction in micron scale. The submicron junction Rn value is in the range of 35-100 Ω, resulting a large SQUID modulation voltage in a wide temperature range. This performance promotes further investigation of cryogen-free, high field sensitivity SQUID applications at medium low temperature, e.g. at 40-60 K.

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao

2015-12-21

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve a conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number of degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, results in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as their dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10,800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5000-50,000 processors. We use DGDFT based ab initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 × 1 edge reconstruction appears in ACPNRs at room temperature.

Effects of adsorbed pyridine derivatives and ultrathin atomic-layer-deposited alumina coatings on the conduction band-edge energy of TiO2 and on redox-shuttle-derived dark currents.

PubMed

Katz, Michael J; Vermeer, Michael J D; Farha, Omar K; Pellin, Michael J; Hupp, Joseph T

2013-01-15

Both the adsorption of t-butylpyridine and the atomic-layer deposition of ultrathin conformal coatings of insulators (such as alumina) are known to boost open-circuit photovoltages substantially for dye-sensitized solar cells. One attractive interpretation is that these modifiers significantly shift the conduction-edge energy of the electrode, thereby shifting the onset potential for dark current arising from the interception of injected electrons by solution-phase redox shuttle components such as Co(phenanthroline)(3)(3+) and triiodide. For standard, high-area, nanoporous photoelectrodes, band-edge energies are difficult to measure directly. In contrast, for flat electrodes they are readily accessible from Mott-Schottky analyses of impedance data. Using such electrodes (specifically TiO(2)), we find that neither organic nor inorganic electrode-surface modifiers shift the conduction-band-edge energy sufficiently to account fully for the beneficial effects on electrode behavior (i.e., the suppression of dark current). Additional experiments reveal that the efficacy of ultrathin coatings of Al(2)O(3) arises chiefly from the passivation of redox-catalytic surface states. In contrast, adsorbed t-butylpyridine appears to suppress dark currents mainly by physically blocking access of shuttle molecules to the electrode surface. Studies with other derivatives of pyridine, including sterically and/or electronically diverse derivatives, show that heterocycle adsorption and the concomitant suppression of dark current does not require the coordination of surface Ti(IV) or Al(III) atoms. Notably, the favorable (i.e., negative) shifts in onset potential for the flow of dark current engendered by organic and inorganic surface modifiers are additive. Furthermore, they appear to be largely insensitive to the identity of shuttle molecules.

Simultaneous laser cutting and welding of metal foil to edge of a plate

DOEpatents

Pernicka, J.C.; Benson, D.K.; Tracy, C.E.

1996-03-19

A method is described for welding an ultra-thin foil to the edge of a thicker sheet to form a vacuum insulation panel comprising the steps of providing an ultra-thin foil having a thickness less than 0.002, providing a top plate having an edge and a bottom plate having an edge, clamping the foil to the edge of the plate wherein the clamps act as heat sinks to distribute heat through the foil, providing a laser, moving the laser relative to the foil and the plate edges to form overlapping weld beads to weld the foil to the plate edges while simultaneously cutting the foil along the weld line formed by the overlapping beads. 7 figs.

Effects of phonon broadening on x-ray near-edge spectra in molecular crystals

NASA Astrophysics Data System (ADS)

Vinson, John; Jach, Terrence; Elam, Tim; Denlinger, Jonathon

2014-03-01

Calculations of near-edge x-ray spectra are often carried out using the average atomic coordinates from x-ray or neutron scattering experiments or from density functional theory (DFT) energy minimization. This neglects disorder from thermal and zero-point vibrations. Here we look at the nitrogen K-edge of ammonium chloride and ammonium nitrate, comparing Bethe-Salpeter calculations of absorption and fluorescence to experiment. We find that intra-molecular vibrational effects lead to significant, non-uniform broadening of the spectra, and that for some features zero-point motion is the primary source of the observed shape.

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

PubMed

Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

2015-02-10

Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

Novel visualization studies of lignocellulosic oxidation chemistry by application of C-near edge X-ray absorption fine structure spectroscopy

Treesearch

Douglas G. Mancosky; Lucian A. Lucia; Hiroki Nanko; Sue Wirick; Alan W. Rudie; Robert Braun

2005-01-01

The research presented herein is the first attempt to probe the chemical nature of lignocellulosic samples by the application of carbon near edge X-ray absorption fine structure spectroscopy (C-NEXAFS). C-NEXAFS is a soft X-ray technique that principally provides selective interrogation of discrete atomic moieties using photoelectrons of variable energies. The X1A beam...

Experimental and theoretical studies of dipole and quadrupole contributions to the vanadium K-edge XANES for VOPO4.2H2O xerogel

NASA Astrophysics Data System (ADS)

Poumellec, B.; Kraizman, V.; Aifa, Y.; Cortès, R.; Novakovich, A.; Vedrinskii, R.

1998-09-01

Angular dependence of the vanadium K-edge x-ray appearance near-edge structure (XANES) for the VOPO4.2H2O xerogel is thoroughly studied both experimentally and theoretically. The main attention is paid to the pre-edge fine structure (PEFS) of the spectra which was shown earlier to be a useful tool for the atomic short order investigations. Good quantitative agreement between theory and experiment obtained for both dipole and quadrupole contributions to the spectra proves validity of the calculation method developed and enables us to ascertain the nature of all the features in the PEFS's. The p-d mixture effect due to distortion of the central coordination octahedron and the quadrupole transitions are proved to be the only mechanisms responsible for the PEFS formation in the case considered. We show that in order to achieve quantitative agreement between experimental and theoretical spectra, it is necessary to include the effect of atomic vibrations, which makes the forbidden transitions to molecular orbitals of the central octahedron (MOCO's) dipole allowed, and to take into account deviation of the crystal layers from the substrate plane, which is not a single crystal but a texture.

36 CFR § 1192.79 - Floors, steps and thresholds.

Code of Federal Regulations, 2013 CFR

2013-07-01

... VEHICLES Light Rail Vehicles and Systems § 1192.79 Floors, steps and thresholds. (a) Floor surfaces on... accommodated shall be slip-resistant. (b) All thresholds and step edges shall have a band of color(s) running... floor, either light-on-dark or dark-on-light. ...

Topological winding properties of spin edge states in the Kane-Mele graphene model

NASA Astrophysics Data System (ADS)

Wang, Zhigang; Hao, Ningning; Zhang, Ping

2009-09-01

We study the spin edge states in the quantum spin-Hall (QSH) effect on a single-atomic layer graphene-ribbon system with both intrinsic and Rashba spin-orbit couplings. The Harper equation for solving the energies of the spin edge states is derived. The results show that in the QSH phase, there are always two pairs of gapless spin-filtered edge states in the bulk energy gap, corresponding to two pairs of zero points of the Bloch function on the complex-energy Riemann surface (RS). The topological aspect of the QSH phase can be distinguished by the difference of the winding numbers of the spin edge states with different polarized directions cross the holes of the RS, which is equivalent to the Z2 topological invariance proposed by Kane and Mele [Phys. Rev. Lett. 95, 146802 (2005)].

Electronic and magnetic properties of MoSe2 armchair nanoribbons controlled by the different edge structures

NASA Astrophysics Data System (ADS)

Zhang, Hui; Zhao, Xu; Gao, Yonghui; Wang, Haiyang; Wang, Tianxing; Wei, Shuyi

2018-03-01

Tow-dimensional materials obviously have potential applications in next-generation nanodevices because of their extraordinary physical and chemical properties and the demands of the market. Using first-principle calculation based on density functional theory, we explore electronic and magnetic properties of the different nanoribbons with various edge structures, namely, with hydrogenation or not. In addition, we also calculate the binding energy to analyze the stability of the nanoribbon. Our calculations tell us that the passivated nanoribbons have the positive binding energies, which indicates the passivated nanoribbons are relative stable and hydrogenation can improve the stability of the bare nanoribbons due to the reduction of the dangling bonds. Among of them, full hydrogenation has the highest stability. We find all the nanoribbons with full and without hydrogenation are nonmagnetic semiconductors. It is worth mentioning that hydrogenation can induce the bare nanoribbons to transform gradually from indirect band gap semiconductor to direct band gap semiconductor, even to half-metal. In addition, the magnetic moment of the bare nanoribbon change bit by bit as the rate of hydrogenation increases. When the edge atoms are fully hydrogenated, the magnetic moment return to zero. What's more, our research results still confirm that electronic and magnetic properties of the nanorribons without and with different edge passivation are mainly contributed by the atoms at the edges. These studies about MoSe2 nanoribbons will shed light on the further development of the relevant nanodevices in versatile applications, such as spintronics and energy harvesting.

3D morphology of Au and Au@Ag nanobipyramids

NASA Astrophysics Data System (ADS)

Burgin, Julien; Florea, Ileana; Majimel, Jérôme; Dobri, Adam; Ersen, Ovidiu; Tréguer-Delapierre, Mona

2012-02-01

The morphologies of Au and Au@Ag nanobipyramids were investigated using electron tomography. The 3D reconstruction reveals that the Au bipyramids have an irregular six-fold twinning structure with highly stepped dominant {151} facets. These short steps/edges stabilized via surface adsorbed CTAB favor the growth of silver on the lateral facets leading to strong blue shifts in longitudinal plasmon surface resonance.The morphologies of Au and Au@Ag nanobipyramids were investigated using electron tomography. The 3D reconstruction reveals that the Au bipyramids have an irregular six-fold twinning structure with highly stepped dominant {151} facets. These short steps/edges stabilized via surface adsorbed CTAB favor the growth of silver on the lateral facets leading to strong blue shifts in longitudinal plasmon surface resonance. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr11454b

Adsorption of Fe(II) and U(VI) to carboxyl-functionalized microspheres: The influence of speciation on uranyl reduction studied by titration and XAFS

NASA Astrophysics Data System (ADS)

Boyanov, Maxim I.; O'Loughlin, Edward J.; Roden, Eric E.; Fein, Jeremy B.; Kemner, Kenneth M.

2007-04-01

The chemical reduction of U(VI) by Fe(II) is a potentially important pathway for immobilization of uranium in subsurface environments. Although the presence of surfaces has been shown to catalyze the reaction between Fe(II) and U(VI) aqueous species, the mechanism(s) responsible for the enhanced reactivity remain ambiguous. To gain further insight into the U-Fe redox process at a complexing, non-conducting surface that is relevant to common organic phases in the environment, we studied suspensions containing combinations of 0.1 mM U(VI), 1.0 mM Fe(II), and 4.2 g/L carboxyl-functionalized polystyrene microspheres. Acid-base titrations were used to monitor protolytic reactions, and Fe K-edge and U L-edge X-ray absorption fine structure spectroscopy was used to determine the valence and atomic environment of the adsorbed Fe and U species. In the Fe + surface carboxyl system, a transition from monomeric to oligomeric Fe(II) surface species was observed between pH 7.5 and pH 8.4. In the U + surface carboxyl system, the U(VI) cation was adsorbed as a mononuclear uranyl-carboxyl complex at both pH 7.5 and 8.4. In the ternary U + Fe + surface carboxyl system, U(VI) was not reduced by the solvated or adsorbed Fe(II) at pH 7.5 over a 4-month period, whereas complete and rapid reduction to U(IV) nanoparticles occurred at pH 8.4. The U(IV) product reoxidized rapidly upon exposure to air, but it was stable over a 4-month period under anoxic conditions. Fe atoms were found in the local environment of the reduced U(IV) atoms at a distance of 3.56 Å. The U(IV)-Fe coordination is consistent with an inner-sphere electron transfer mechanism between the redox centers and involvement of Fe(II) atoms in both steps of the reduction from U(VI) to U(IV). The inability of Fe(II) to reduce U(VI) in solution and at pH 7.5 in the U + Fe + carboxyl system is explained by the formation of a transient, "dead-end" U(V)-Fe(III) complex that blocks the U(V) disproportionation pathway after the first electron transfer. The increased reactivity at pH 8.4 relative to pH 7.5 is explained by the reaction of U(VI) with an Fe(II) oligomer, whereby the bonds between Fe atoms facilitate the transfer of a second electron to the hypothetical U(V)-Fe(III) intermediate. We discuss how this mechanism may explain the commonly observed higher efficiency of uranyl reduction by adsorbed or structural Fe(II) relative to aqueous Fe(II).

Density functional theory calculations for armchair stanene nanoribbons with fluorine and sulfur functionalization

NASA Astrophysics Data System (ADS)

Zhang, J.; Lang, X. Y.; Jiang, Q.

2018-07-01

A systematic density functional theory calculation has been carried out to study the effect of edge terminating of F and S elements with different edge natures on the structure and electronic properties of armchair stanene nanoribbons (ASnNRs). Moreover, the corresponding size (ribbon width Na) dependence on these properties is also considered. The energy gap was found to be oscillated as a function of Na and could be classified into three distinct groups of 3m, 3m + 1 and 3m + 2. In addition, the energy gaps of ASnNRs saturated by S atoms differ from that did by F and H atoms in vibration trends as well VBM and CBM changes, where the energy gap is a direct energy gap with a moderate size.

Sulfur K-edge XAS of WV=O vs. MoV=O Bis(dithiolene) Complexes: Contributions of Relativistic Effects to Electronic Structure and Reactivity of Tungsten Enzymes†

PubMed Central

Tenderholt, Adam L.; Szilagyi, Robert K.; Holm, Richard H.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.

2009-01-01

Molybdenum- or tungsten-containing enzymes catalyze oxygen atom transfer reactions involved in carbon, sulfur, or nitrogen metabolism. It has been observed that reduction potentials and oxygen atom transfer rates are different for W relative to Mo enzymes and the isostructural Mo/W complexes. Sulfur K-edge X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations on [MoVO(bdt)2]− and [WVO(bdt)2]−, where bdt = benzene-1,2-dithiolate(2−), have been used to determine that the energies of the half-filled redox-active orbital, and thus the reduction potentials and M=O bond strengths, are different for these complexes due to relativistic effects in the W sites. PMID:17720249

Ab initio thermodynamics and kinetics for coalescence on nanoislands and nanopits on metal(100) surfaces

NASA Astrophysics Data System (ADS)

Evans, Jim; Han, Yong; Stoldt, Conrad; Thiel, Patricia

Coalescence or sintering of nanoscale features on metal(100) surfaces is mediated by periphery or edge diffusion. These processes are highly sensitive to the multiple diffusion barriers for various local edge environments. We provide an optimal strategy to determine both thermodynamics and kinetics for these systems at the ab initio level. The former requires assessing conventional interactions between adatoms at adsorption sites. The latter requires assessing unconventional interactions between the hopping atom at a bridge site transition state and other nearby atoms. KMC simulation reveals that this formulation recovers observed sintering times for Ag nanoislands on Ag(100), including a novel size dependence. The formulation also applies for nanopits where there are additional challenges to capture kinetics. Work supported by NSF Grant CHE-1507223.

Transfer characteristics of optical profilers with respect to rectangular edge and step height measurement

NASA Astrophysics Data System (ADS)

Xie, Weichang; Hagemeier, Sebastian; Bischoff, Jörg; Mastylo, Rostyslav; Manske, Eberhard; Lehmann, Peter

2017-06-01

Optical profilers are mature instruments used in research and industry to study surface topography features. Although the corresponding standards are based on simple step height measurements, in practical applications these instruments are often used to study the fidelity of surface topography. In this context it is well-known that in certain situations a surface profile obtained by an optical profiler will differ from the real profile. With respect to practical applications such deviations often occur in the vicinity of steep walls and in cases of high aspect ratio. In this contribution we compare the transfer characteristics of different 3D optical profiler principles, namely white-light interferometry, focus sensing, and confocal microscopy. Experimental results demonstrate that the transfer characteristics do not only depend on the parameters of the optical measurement system (e. g. wavelength and coherence of light, numerical aperture, evaluated signal feature, polarization) but also on the properties of the measuring object such as step height, aspect ratio, material properties and homogeneity, rounding and steepness of the edges, surface roughness. As a result, typical artefacts such as batwings occur for certain parameter combinations, particularly at certain height-to-wavelength ratio (HWR) values. Understanding of the mechanisms behind these phenomena enables to reduce them by an appropriate parameter adaption. However, it is not only the edge artefacts, but also the position of an edge that may be changed due to the properties of the measuring object. In order to investigate the relevant effects theoretically, several models are introduced. These are based on either an extension of Richards-Wolf modeling or rigorous coupled wave analysis (RCWA). Although these models explain the experimental effects quite well they suffer from different limitations, so that a quantitative correspondence of theoretical modeling and experimental results is hard to achieve. Nevertheless, these models are used to study the characteristics of the measured signals occurring at edges of different step height compared to signals occurring at plateaus. Moreover, a special calibration sample with continuous step height variation was developed to reduce the impact of unknown sample properties. We analyzed the signals in both, the spatial and the spatial frequency domain, and found systematic signal changes that will be discussed. As a consequence, these simulations will help to interpret measurement results appropriately and to improve them by proper parameter settings and calibration and finally to increase the edge detection accuracy.

Electronic and magnetic properties of bare armchair BC2N nanoribbons

NASA Astrophysics Data System (ADS)

Li, Hong; Xiao, Xiang; Tie, Jun; Lu, Jing

2017-03-01

We present the electronic and magnetic properties of bare armchair BC2N nanoribbons (ABC2NNRs) in the view of density functional calculations. We consider three types of edge terminations with a width of 0.75 2.10 nm. All the investigated ribbons exhibit magnetic ground states with the magnetic moments mainly located on the edge C atoms. Room temperature accessible magnetic stabilities are obtained for ABC2NNRs with NC-NC and NC-BC edge alignments. We find the ABC2NNRs have various electronic structures, where half-metal, metal, and semiconductor are all acquired depend on the edge alignment and magnetic coupling state. The results show the ABC2NNRs can be a promising candidate material in nanoelectronics and nanospintronics.

Transition from Connected to Fragmented Vegetation across an Environmental Gradient: Scaling Laws in Ecotone Geometry.

PubMed

Gastner, Michael T; Oborny, Beata; Zimmermann, D K; Pruessner, Gunnar

2009-07-01

A change in the environmental conditions across space-for example, altitude or latitude-can cause significant changes in the density of a vegetation type and, consequently, in spatial connectivity. We use spatially explicit simulations to study the transition from connected to fragmented vegetation. A static (gradient percolation) model is compared to dynamic (gradient contact process) models. Connectivity is characterized from the perspective of various species that use this vegetation type for habitat and differ in dispersal or migration range, that is, "step length" across the landscape. The boundary of connected vegetation delineated by a particular step length is termed the " hull edge." We found that for every step length and for every gradient, the hull edge is a fractal with dimension 7/4. The result is the same for different spatial models, suggesting that there are universal laws in ecotone geometry. To demonstrate that the model is applicable to real data, a hull edge of fractal dimension 7/4 is shown on a satellite image of a piñon-juniper woodland on a hillside. We propose to use the hull edge to define the boundary of a vegetation type unambiguously. This offers a new tool for detecting a shift of the boundary due to a climate change.

Long-wave model for strongly anisotropic growth of a crystal step.

PubMed

Khenner, Mikhail

2013-08-01

A continuum model for the dynamics of a single step with the strongly anisotropic line energy is formulated and analyzed. The step grows by attachment of adatoms from the lower terrace, onto which atoms adsorb from a vapor phase or from a molecular beam, and the desorption is nonnegligible (the "one-sided" model). Via a multiscale expansion, we derived a long-wave, strongly nonlinear, and strongly anisotropic evolution PDE for the step profile. Written in terms of the step slope, the PDE can be represented in a form similar to a convective Cahn-Hilliard equation. We performed the linear stability analysis and computed the nonlinear dynamics. Linear stability depends on whether the stiffness is minimum or maximum in the direction of the step growth. It also depends nontrivially on the combination of the anisotropy strength parameter and the atomic flux from the terrace to the step. Computations show formation and coarsening of a hill-and-valley structure superimposed onto a long-wavelength profile, which independently coarsens. Coarsening laws for the hill-and-valley structure are computed for two principal orientations of a maximum step stiffness, the increasing anisotropy strength, and the varying atomic flux.

Heralded entangling quantum gate via cavity-assisted photon scattering

NASA Astrophysics Data System (ADS)

Borges, Halyne S.; Rossatto, Daniel Z.; Luiz, Fabrício S.; Villas-Boas, Celso J.

2018-01-01

We theoretically investigate the generation of heralded entanglement between two identical atoms via cavity-assisted photon scattering in two different configurations, namely, either both atoms confined in the same cavity or trapped into locally separated ones. Our protocols are given by a very simple and elegant single-step process, the key mechanism of which is a controlled-phase-flip gate implemented by impinging a single photon on single-sided cavities. In particular, when the atoms are localized in remote cavities, we introduce a single-step parallel quantum circuit instead of the serial process extensively adopted in the literature. We also show that such parallel circuit can be straightforwardly applied to entangle two macroscopic clouds of atoms. Both protocols proposed here predict a high entanglement degree with a success probability close to unity for state-of-the-art parameters. Among other applications, our proposal and its extension to multiple atom-cavity systems step toward a suitable route for quantum networking, in particular for quantum state transfer, quantum teleportation, and nonlocal quantum memory.

Local structural and chemical ordering of nanosized Pt3±δCo probed by multiple-scattering x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Greco, Giorgia; Witkowska, Agnieszka; Principi, Emiliano; Minicucci, Marco; di Cicco, Andrea

2011-04-01

This work reports a detailed investigation of the local structure and chemical disorder of a Pt3±δCo thin film and Pt3±δCo nanoparticles. We have used a combination of techniques including x-ray absorption spectroscopy (XAS), x-ray diffraction (XRD), and high-resolution transmission electron microscopy (TEM). High-quality XAS spectra at the Co K edge and Pt L3 edge have been analyzed using double-edge multiple-scattering data analysis. Structural extended x-ray absorption fine structure (EXAFS) refinements have been performed accounting for the reduction of the coordination numbers and degeneracy of three-atom configurations, resulting from the measured size distribution and stoichiometry. The important effect of chemical ordering on pair and three-atom configurations has been studied using computer simulations based on a simple model accounting for substitutional disorder, defined by an order parameter s. It has been found that individual EXAFS signals related to the minority species (Co) are extremely sensitive to substitutional disorder so their intensities, especially those of the collinear three-atom configurations, can be used as a measure of the ordering level. The thin film has been found to be chemically disordered (s⩽0.4), in agreement with previous estimates. The Pt3±δCo nanoalloy has been found to be partially ordered (s=0.6±0.1) while the local structure around Co atoms is characterized by a higher level of structural disorder as compared to the bulk-like thin film. The robust approach for nanomaterial characterization used in this work combining different techniques can, in principle, be applied for structural refinements of any binary nanocrystalline functional system.

Investigation of neutral particle dynamics in Aditya tokamak plasma with DEGAS2 code

NASA Astrophysics Data System (ADS)

Dey, Ritu; Ghosh, Joydeep; Chowdhuri, M. B.; Manchanda, R.; Banerjee, S.; Ramaiya, N.; Sharma, Deepti; Srinivasan, R.; Stotler, D. P.; Aditya Team

2017-08-01

Neutral particle behavior in Aditya tokamak, which has a circular poloidal ring limiter at one particular toroidal location, has been investigated using DEGAS2 code. The code is based on the calculation using Monte Carlo algorithms and is mainly used in tokamaks with divertor configuration. This code has been successfully implemented in Aditya tokamak with limiter configuration. The penetration of neutral hydrogen atom is studied with various atomic and molecular contributions and it is found that the maximum contribution comes from the dissociation processes. For the same, H α spectrum is also simulated and matched with the experimental one. The dominant contribution around 64% comes from molecular dissociation processes and neutral particle is generated by those processes have energy of ~2.0 eV. Furthermore, the variation of neutral hydrogen density and H α emissivity profile are analysed for various edge temperature profiles and found that there is not much changes in H α emission at the plasma edge with the variation of edge temperature (7-40 eV).

Investigation of neutral particle dynamics in Aditya tokamak plasma with DEGAS2 code

DOE PAGES

Dey, Ritu; Ghosh, Joydeep; Chowdhuri, M. B.; ...

2017-06-09

Neutral particle behavior in Aditya tokamak, which has a circular poloidal ring limiter at one particular toroidal location, has been investigated using DEGAS2 code. The code is based on the calculation using Monte Carlo algorithms and is mainly used in tokamaks with divertor configuration. This code has been successfully implemented in Aditya tokamak with limiter configuration. The penetration of neutral hydrogen atom is studied with various atomic and molecular contributions and it is found that the maximum contribution comes from the dissociation processes. For the same, H α spectrum is also simulated which was matched with the experimental one. Themore » dominant contribution around 64% comes from molecular dissociation processes and neutral particle is generated by those processes have energy of ~ 2.0 eV. Furthermore, the variation of neutral hydrogen density and H α emissivity profile are analysed for various edge temperature profiles and found that there is not much changes in H α emission at the plasma edge with the variation of edge temperature (7 to 40 eV).« less

Structure of shock compressed model basaltic glass: Insights from O K-edge X-ray Raman scattering and high-resolution 27Al NMR spectroscopy

NASA Astrophysics Data System (ADS)

Lee, Sung Keun; Park, Sun Young; Kim, Hyo-Im; Tschauner, Oliver; Asimow, Paul; Bai, Ligang; Xiao, Yuming; Chow, Paul

2012-03-01

The detailed atomic structures of shock compressed basaltic glasses are not well understood. Here, we explore the structures of shock compressed silicate glass with a diopside-anorthite eutectic composition (Di64An36), a common Fe-free model basaltic composition, using oxygen K-edge X-ray Raman scattering and high- resolution 27Al solid-state NMR spectroscopy and report previously unknown details of shock-induced changes in the atomic configurations. A topologically driven densification of the Di64An36 glass is indicated by the increase in oxygen K-edge energy for the glass upon shock compression. The first experimental evidence of the increase in the fraction of highly coordinated Al in shock compressed glass is found in the 27Al NMR spectra. This unambiguous evidence of shock-induced changes in Al coordination environments provides atomistic insights into shock compression in basaltic glasses and allows us to microscopically constrain the magnitude of impact events or relevant processes involving natural basalts on Earth and planetary surfaces.

Evaluation of atomic pressure in the multiple time-step integration algorithm.

PubMed

Andoh, Yoshimichi; Yoshii, Noriyuki; Yamada, Atsushi; Okazaki, Susumu

2017-04-15

In molecular dynamics (MD) calculations, reduction in calculation time per MD loop is essential. A multiple time-step (MTS) integration algorithm, the RESPA (Tuckerman and Berne, J. Chem. Phys. 1992, 97, 1990-2001), enables reductions in calculation time by decreasing the frequency of time-consuming long-range interaction calculations. However, the RESPA MTS algorithm involves uncertainties in evaluating the atomic interaction-based pressure (i.e., atomic pressure) of systems with and without holonomic constraints. It is not clear which intermediate forces and constraint forces in the MTS integration procedure should be used to calculate the atomic pressure. In this article, we propose a series of equations to evaluate the atomic pressure in the RESPA MTS integration procedure on the basis of its equivalence to the Velocity-Verlet integration procedure with a single time step (STS). The equations guarantee time-reversibility even for the system with holonomic constrants. Furthermore, we generalize the equations to both (i) arbitrary number of inner time steps and (ii) arbitrary number of force components (RESPA levels). The atomic pressure calculated by our equations with the MTS integration shows excellent agreement with the reference value with the STS, whereas pressures calculated using the conventional ad hoc equations deviated from it. Our equations can be extended straightforwardly to the MTS integration algorithm for the isothermal NVT and isothermal-isobaric NPT ensembles. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Manufacturing and advanced characterization of sub-25nm diameter CD-AFM probes with sub-10nm tip edges radius

NASA Astrophysics Data System (ADS)

Foucher, Johann; Filippov, Pavel; Penzkofer, Christian; Irmer, Bernd; Schmidt, Sebastian W.

2013-04-01

Atomic force microscopy (AFM) is increasingly used in the semiconductor industry as a versatile monitoring tool for highly critical lithography and etching process steps. Applications range from the inspection of the surface roughness of new materials, over accurate depth measurements to the determination of critical dimension structures. The aim to address the rapidly growing demands on measurement uncertainty and throughput more and more shifts the focus of attention to the AFM tip, which represents the crucial link between AFM tool and the sample to be monitored. Consequently, in order to reach the AFM tool's full potential, the performance of the AFM tip has to be considered as a determining parameter. Currently available AFM tips made from silicon are generally limited by their diameter, radius, and sharpness, considerably restricting the AFM measurement capabilities on sub-30nm spaces. In addition to that, there's lack of adequate characterization structures to accurately characterize sub-25nm tip diameters. Here, we present and discuss a recently introduced AFM tip design (T-shape like design) with precise tip diameters down to 15nm and tip radii down to 5nm fabricated from amorphous, high density diamond-like carbon (HDC/DLC) using electron beam induced processing (EBIP). In addition to that advanced design, we propose a new characterizer structure, which allows for accurate characterization and design control of sub-25nm tip diameters and sub-10nm tip edges radii. We demonstrate the potential advantages of combining a small tip shape design, i.e. tip diameter and tip edge radius, and an advanced tip characterizer for the semiconductor industry by the measurement of advanced lithography patterns.

A high-voltage rechargeable magnesium-sodium hybrid battery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yifei; An, Qinyou; Cheng, Yingwen

2017-04-01

Growing global demand of safe and low-cost energy storage technology triggers strong interests in novel battery concepts beyond state-of-art Li-ion batteries. Here we report a high-voltage rechargeable Mg–Na hybrid battery featuring dendrite-free deposition of Mg anode and Na-intercalation cathode as a low-cost and safe alternative to Li-ion batteries for large-scale energy storage. A prototype device using a Na3V2(PO4)3 cathode, a Mg anode, and a Mg–Na dual salt electrolyte exhibits the highest voltage (2.60 V vs. Mg) and best rate performance (86% capacity retention at 10C rate) among reported hybrid batteries. Synchrotron radiation-based X-ray absorption near edge structure (XANES), atomic-pair distributionmore » function (PDF), and high-resolution X-ray diffraction (HRXRD) studies reveal the chemical environment and structural change of Na3V2(PO4)3 cathode during the Na ion insertion/deinsertion process. XANES study shows a clear reversible shift of vanadium K-edge and HRXRD and PDF studies reveal a reversible two-phase transformation and V–O bond length change during cycling. The energy density of the hybrid cell could be further improved by developing electrolytes with a higher salt concentration and wider electrochemical window. This work represents a significant step forward for practical safe and low-cost hybrid batteries.« less

A high-voltage rechargeable magnesium-sodium hybrid battery

DOE PAGES

Li, Yifei; An, Qinyou; Cheng, Yingwen; ...

2017-02-13

There is a growing global demand for safe and low-cost energy storage technology which triggers strong interests in novel battery concepts beyond state-of-art Li-ion batteries. We report a high-voltage rechargeable Mg–Na hybrid battery featuring dendrite-free deposition of Mg anode and Na-intercalation cathode as a low-cost and safe alternative to Li-ion batteries for large-scale energy storage. A prototype device using a Na 3V 2(PO 4) 3 cathode, a Mg anode, and a Mg–Na dual salt electrolyte exhibits the highest voltage (2.60 V vs. Mg) and best rate performance (86% capacity retention at 10 C rate) among reported hybrid batteries. Synchrotron radiation-basedmore » X-ray absorption near edge structure (XANES), atomic-pair distribution function (PDF), and high-resolution X-ray diffraction (HRXRD) studies reveal the chemical environment and structural change of Na 3V 2(PO 4) 3 cathode during the Na ion insertion/deinsertion process. XANES study shows a clear reversible shift of vanadium K-edge and HRXRD and PDF studies reveal a reversible two-phase transformation and V–O bond length change during cycling. The energy density of the hybrid cell could be further improved by developing electrolytes with a higher salt concentration and wider electrochemical window. Our work represents a significant step forward for practical safe and low-cost hybrid batteries.« less

The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

NASA Astrophysics Data System (ADS)

Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

2004-05-01

X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2Ge 0.8Cr 0.2O 4, Ba 2Ge 0.1Cr 0.9O 4, Sr 2CrO 4, Ca 2(PO 4) x(CrO 4) 1- xCl ( x=0.25,0.5), Ca 5(CrO 4) 3Cl, CrO 3, the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3, CrF 3, Cr 2O 3, KCr(SO 4) 2 · 12H 2O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

Simulating Ru L3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.

2013-05-01

Ruthenium L2,3-edge X-ray absorption (XA) spectroscopy probes transitions from core 2p orbitals to the 4d levels of the atom and is a powerful tool for interrogating the local electronic and molecular structure around the metal atom. However, a molecular-level interpretation of the Ru L2,3-edge spectral lineshapes is often complicated by spin–orbit coupling (SOC) and multiplet effects. In this study, we develop spin-free time-dependent density functional theory (TDDFT) as a viable and predictive tool to simulate the Ru L3-edge spectra. We successfully simulate and analyze the ground state Ru L3-edge XA spectra of a series of RuII and RuIII complexes: [Ru(NH3)6]2+/3+,more » [Ru(CN)6]4-/3-, [RuCl6]4-/3-, and the ground (1A1) and photoexcited (3MLCT) transient states of [Ru(bpy)3]2+ and Ru(dcbpy)2(NCS)2 (termed N3). The TDDFT simulations reproduce all the experimentally observed features in Ru L3-edge XA spectra. The advantage of using TDDFT to assign complicated Ru L3-edge spectra is illustrated by its ability to identify ligand specific charge transfer features in complex molecules. We conclude that the B3LYP functional is the most reliable functional for accurately predicting the location of charge transfer features in these spectra. Experimental and simulated Ru L3-edge XA spectra are presented for the transition metal mixed-valence dimers [(NC)5MII-CN-RuIII(NH3)5]- (where M = Fe or Ru) dissolved in water. We explore the spectral signatures of electron delocalization in Ru L3-edge XA spectroscopy and our simulations reveal that the inclusion of explicit solvent molecules is crucial for reproducing the experimentally determined valencies, highlighting the importance of the role of the solvent in transition metal charge transfer chemistry.« less

Numerical studies of edge localized instabilities in tokamaks

NASA Astrophysics Data System (ADS)

Wilson, H. R.; Snyder, P. B.; Huysmans, G. T. A.; Miller, R. L.

2002-04-01

A new computational tool, edge localized instabilities in tokamaks equilibria (ELITE), has been developed to help our understanding of short wavelength instabilities close to the edge of tokamak plasmas. Such instabilities may be responsible for the edge localized modes observed in high confinement H-mode regimes, which are a serious concern for next step tokamaks because of the high transient power loads which they can impose on divertor target plates. ELITE uses physical insight gained from analytic studies of peeling and ballooning modes to provide an efficient way of calculating the edge ideal magnetohydrodynamic stability properties of tokamaks. This paper describes the theoretical formalism which forms the basis for the code.

Efficient method of image edge detection based on FSVM

NASA Astrophysics Data System (ADS)

Cai, Aiping; Xiong, Xiaomei

2013-07-01

For efficient object cover edge detection in digital images, this paper studied traditional methods and algorithm based on SVM. It analyzed Canny edge detection algorithm existed some pseudo-edge and poor anti-noise capability. In order to provide a reliable edge extraction method, propose a new detection algorithm based on FSVM. Which contains several steps: first, trains classify sample and gives the different membership function to different samples. Then, a new training sample is formed by increase the punishment some wrong sub-sample, and use the new FSVM classification model for train and test them. Finally the edges are extracted of the object image by using the model. Experimental result shows that good edge detection image will be obtained and adding noise experiments results show that this method has good anti-noise.

Step Bunching: Influence of Impurities and Solution Flow

NASA Technical Reports Server (NTRS)

Chernov, A. A.; Vekilov, P. G.; Coriell, S. R.; Murray, B. T.; McFadden, G. B.

1999-01-01

Step bunching results in striations even at relatively early stages of its development and in inclusions of mother liquor at the later stages. Therefore, eliminating step bunching is crucial for high crystal perfection. At least 5 major effects causing and influencing step bunching are known: (1) Basic morphological instability of stepped interfaces. It is caused by concentration gradient in the solution normal to the face and by the redistribution of solute tangentially to the interface which redistribution enhances occasional perturbations in step density due to various types of noise; (2) Aggravation of the above basic instability by solution flowing tangentially to the face in the same directions as the steps or stabilization of equidistant step train if these flows are antiparallel; (3) Enhanced bunching at supersaturation where step velocity v increases with relative supersaturation s much faster than linear. This v(s) dependence is believed to be associated with impurities. The impurities of which adsorption time is comparable with the time needed to deposit one lattice layer may also be responsible for bunching; (4) Very intensive solution flow stabilizes growing interface even at parallel solution and step flows; (5) Macrosteps were observed to nucleate at crystal corners and edges. Numerical simulation, assuming step-step interactions via surface diffusion also show that step bunching may be induced by random step nucleation at the facet edge and by discontinuity in the step density (a ridge) somewhere in the middle of a face. The corresponding bunching patterns produce the ones observed in experiment. The nature of step bunching generated at the corners and edges and by dislocation step sources, as well as the also relative importance and interrelations between mechanisms 1-5 is not clear, both from experimental and theoretical standpoints. Furthermore, several laws controlling the evolution of existing step bunches have been suggested, though unambiguous conclusions are still missing. Addressing these issues is the major goal of the present project. The theory addressing the above problem, experimental methods, several figures which include: (1) the spatial wave numbers at which the system is neutrally stable as a function of growth velocity for linear kinetics and supersaturation for nonlinear kinetics; (2) a schematic of the experiment of lysozyme crystal growing under conditions of natural convection; (3) fluctuations in time, t, of the normal growth rate, R(t), vicinal slope, p(t) and Fourier Spectra of R(t), discussions and conclusions are presented.

Creating Rydberg electron wave packets using terahertz pulses

NASA Astrophysics Data System (ADS)

Bromage, Jake

1999-10-01

In this thesis I present experiments in which we excited classical-limit states of an atom using terahertz pulses. In a classical-limit state, an atom's outer electron is confined to a wave packet that orbits the core along a classical trajectory. Researchers have excited states with classical traits, but wave packets localized in all three dimensions have proved elusive. Theoretical studies have shown such states can be created using terahertz pulses. Using these techniques, we created a linear-orbit wave packet (LOWP), that is three-dimensionally localized and orbits along a line on one side of the atom's core. Terahertz pulses are sub-picosecond bursts of far- infrared radiation. Unlike ultrashort optical pulses, the electric field of terahertz pulses barely completes a single cycle. Our simulations of the atom-pulse interaction show that this electric field profile is critical in determining the quality of the wave packet. To characterize our terahertz pulses, we invented dithered-edge sampling which time- resolves the electric field using a photoconductive receiver and a triggered attenuator. We also studied how pulses are distorted after propagating through metallic structures, and used our findings to design our atomic experiments. We excited wave packets in atomic sodium using a two-step process. First, we used tunable, nanosecond dye lasers to excite an extreme Stark state. Next, we used a terahertz pump pulse to coherently redistribute population among extreme Stark states in neighboring manifolds. Interference between the final states produces a localized, dynamic LOWP. To analyze the LOWP, we ionized it with a stronger terahertz probe pulse, varying the pump-probe delay to map out its motion. We observed two strong LOWP signatures. Changing the static electric field produced small changes (2%) in the orbital period that agreed with our theoretical predictions. Secondly, because the LOWP scatters off the core, the pump-probe signal depended on the direction of the kick the LOWP received from the robe pulse. These observations, combined with our detailed simulations that used sodium parameters and the actual shape of the terahertz pulse, lead us to conclude that we excited a LOWP.

A Three-Step Atomic Layer Deposition Process for SiN x Using Si2Cl6, CH3NH2, and N2 Plasma.

PubMed

Ovanesyan, Rafaiel A; Hausmann, Dennis M; Agarwal, Sumit

2018-06-06

We report a novel three-step SiN x atomic layer deposition (ALD) process using Si 2 Cl 6 , CH 3 NH 2 , and N 2 plasma. In a two-step process, nonhydrogenated chlorosilanes such as Si 2 Cl 6 with N 2 plasmas lead to poor-quality SiN x films that oxidize rapidly. The intermediate CH 3 NH 2 step was therefore introduced in the ALD cycle to replace the NH 3 plasma step with a N 2 plasma, while using Si 2 Cl 6 as the Si precursor. This three-step process lowers the atomic H content and improves the film conformality on high-aspect-ratio nanostructures as Si-N-Si bonds are formed during a thermal CH 3 NH 2 step in addition to the N 2 plasma step. During ALD, the reactive surface sites were monitored using in situ surface infrared spectroscopy. Our infrared spectra show that, on the post-N 2 plasma-treated SiN x surface, Si 2 Cl 6 reacts primarily with the surface -NH 2 species to form surface -SiCl x ( x = 1, 2, or 3) bonds, which are the reactive sites during the CH 3 NH 2 cycle. In the N 2 plasma step, reactive -NH 2 surface species are created because of the surface H available from the -CH 3 groups. At 400 °C, the SiN x films have a growth per cycle of ∼0.9 Å with ∼12 atomic percent H. The films grown on high-aspect-ratio nanostructures have a conformality of ∼90%.

Scanned gate microscopy of inter-edge channel scattering in the quantum Hall regime

NASA Astrophysics Data System (ADS)

Woodside, Michael T.; Vale, Chris; McEuen, Paul L.; Kadow, C.; Maranowski, K. D.; Gossard, A. C.

2000-03-01

Novel scanned probe techniques have recently been used to study in detail the microscopic properties of 2D electron gases in the quantum Hall regime [1]. We report local measurements of the scattering between edge states in a quantum Hall conductor with non-equilibrium edge state populations. Using an atomic force microscope (AFM) tip as a local gate to perturb the edge states, we find that the scattering is dominated by individual, microscopic scattering sites, which we directly image and characterise. The dependence of the scattering on the AFM tip voltage reveals that it involves tunneling both through quasi-bound impurity states and through disorder-induced weak links between the edge states. [1] S. H. Tessmer et al., Nature 392, 51 (1998); K. L. McCormick et al., Phys. Rev. B 59, 4654 (1999); A. Yacoby et al., Solid State Comm. 111, 1 (1999).

Nitrogen K-edge x-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution

NASA Astrophysics Data System (ADS)

Shimada, Hiroyuki; Minami, Hirotake; Okuizumi, Naoto; Sakuma, Ichiro; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

2015-05-01

X-ray absorption near edge structure (XANES) was measured at energies around the N K-edge of the pyrimidine-containing nucleotides, cytidine 5'-monophosphate (CMP), 2'-deoxythymidine 5'-monophosphate (dTMP), and uridine 5'-monophosphate (UMP), in aqueous solutions and in dried films under various pH conditions. The features of resonant excitations below the N K-edge in the XANES spectra for CMP, dTMP, and UMP changed depending on the pH of the solutions. The spectral change thus observed is systematically explained by the chemical shift of the core-levels of N atoms in the nucleobase moieties caused by structural changes due to protonation or deprotonation at different proton concentrations. This interpretation is supported by the results of theoretical calculations using density functional theory for the corresponding nucleobases in the neutral and protonated or deprotonated forms.

Nitrogen K-edge x-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shimada, Hiroyuki, E-mail: hshimada@cc.tuat.ac.jp; Minami, Hirotake; Okuizumi, Naoto

2015-05-07

X-ray absorption near edge structure (XANES) was measured at energies around the N K-edge of the pyrimidine-containing nucleotides, cytidine 5′-monophosphate (CMP), 2′-deoxythymidine 5′-monophosphate (dTMP), and uridine 5′-monophosphate (UMP), in aqueous solutions and in dried films under various pH conditions. The features of resonant excitations below the N K-edge in the XANES spectra for CMP, dTMP, and UMP changed depending on the pH of the solutions. The spectral change thus observed is systematically explained by the chemical shift of the core-levels of N atoms in the nucleobase moieties caused by structural changes due to protonation or deprotonation at different proton concentrations.more » This interpretation is supported by the results of theoretical calculations using density functional theory for the corresponding nucleobases in the neutral and protonated or deprotonated forms.« less

Electrochemistry at Edge of Single Graphene Layer in a Nanopore

PubMed Central

Banerjee, Shouvik; Shim, Jiwook; Rivera, Jose; Jin, Xiaozhong; Estrada, David; Solovyeva, Vita; You, Xiuque; Pak, James; Pop, Eric; Aluru, Narayana; Bashir, Rashid

2013-01-01

We study the electrochemistry of single layer graphene edges using a nanopore-based structure consisting of stacked graphene and Al2O3 dielectric layers. Nanopores, with diameters ranging from 5 to 20 nm, are formed by an electron beam sculpting process on the stacked layers. This leads to unique edge structure which, along with the atomically thin nature of the embedded graphene electrode, demonstrates electrochemical current densities as high as 1.2 × 104 A/cm2. The graphene edge embedded structure offers a unique capability to study the electrochemical exchange at an individual graphene edge, isolated from the basal plane electrochemical activity. We also report ionic current modulation in the nanopore by biasing the embedded graphene terminal with respect to the electrodes in the fluid. The high electrochemical specific current density for a graphene nanopore-based device can have many applications in sensitive chemical and biological sensing, and energy storage devices. PMID:23249127

The edge- and basal-plane-specific electrochemistry of a single-layer graphene sheet

PubMed Central

Yuan, Wenjing; Zhou, Yu; Li, Yingru; Li, Chun; Peng, Hailin; Zhang, Jin; Liu, Zhongfan; Dai, Liming; Shi, Gaoquan

2013-01-01

Graphene has a unique atom-thick two-dimensional structure and excellent properties, making it attractive for a variety of electrochemical applications, including electrosynthesis, electrochemical sensors or electrocatalysis, and energy conversion and storage. However, the electrochemistry of single-layer graphene has not yet been well understood, possibly due to the technical difficulties in handling individual graphene sheet. Here, we report the electrochemical behavior at single-layer graphene-based electrodes, comparing the basal plane of graphene to its edge. The graphene edge showed 4 orders of magnitude higher specific capacitance, much faster electron transfer rate and stronger electrocatalytic activity than those of graphene basal plane. A convergent diffusion effect was observed at the sub-nanometer thick graphene edge-electrode to accelerate the electrochemical reactions. Coupling with the high conductivity of a high-quality graphene basal plane, graphene edge is an ideal electrode for electrocatalysis and for the storage of capacitive charges. PMID:23896697

Modulation of electronic transport properties in armchair phosphorene nanoribbons by doping and edge passivation.

PubMed

Guo, Caixia; Wang, Tianxing; Xia, Congxin; Liu, Yufang

2017-10-09

The electronic structures and transport properties of group IV atoms (C, Si, Ge)-doped armchair phosphorene nanoribbons (APNRs) are investigated using first-principles calculations, considering different edge passivation. The results show that the C, Si, Ge dopants can induce the transition occur from semiconductor to metal in the APNRs. The negative differential resistance (NDR) behavior in the doped APNR system is robust with respect to the doping concentration and edge passivation type. However, their current peak positions and peak-to-valley ratio (PVR) values are correlated with doping concentration and edge passivation type. In particular, for the C, Si-doped APNRs, the low bias NDR behavior with the PVR (10 5 -10 8 ) can be observed when doping concentration is low in the APNRs with the F and H edge passivation. These results may play an important role for the fabrication of future low power consumption nano-electronic devices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Isotalo, Aarno

A method referred to as tally nuclides is presented for accurately and efficiently calculating the time-step averages and integrals of any quantities that are weighted sums of atomic densities with constant weights during the step. The method allows all such quantities to be calculated simultaneously as a part of a single depletion solution with existing depletion algorithms. Some examples of the results that can be extracted include step-average atomic densities and macroscopic reaction rates, the total number of fissions during the step, and the amount of energy released during the step. Furthermore, the method should be applicable with several depletionmore » algorithms, and the integrals or averages should be calculated with an accuracy comparable to that reached by the selected algorithm for end-of-step atomic densities. The accuracy of the method is demonstrated in depletion calculations using the Chebyshev rational approximation method. Here, we demonstrate how the ability to calculate energy release in depletion calculations can be used to determine the accuracy of the normalization in a constant-power burnup calculation during the calculation without a need for a reference solution.« less

Calculating Time-Integral Quantities in Depletion Calculations

DOE PAGES

Isotalo, Aarno

2016-06-02

A method referred to as tally nuclides is presented for accurately and efficiently calculating the time-step averages and integrals of any quantities that are weighted sums of atomic densities with constant weights during the step. The method allows all such quantities to be calculated simultaneously as a part of a single depletion solution with existing depletion algorithms. Some examples of the results that can be extracted include step-average atomic densities and macroscopic reaction rates, the total number of fissions during the step, and the amount of energy released during the step. Furthermore, the method should be applicable with several depletionmore » algorithms, and the integrals or averages should be calculated with an accuracy comparable to that reached by the selected algorithm for end-of-step atomic densities. The accuracy of the method is demonstrated in depletion calculations using the Chebyshev rational approximation method. Here, we demonstrate how the ability to calculate energy release in depletion calculations can be used to determine the accuracy of the normalization in a constant-power burnup calculation during the calculation without a need for a reference solution.« less

Absorption edge parameters of the LIII edge for compounds of Hg, Tl, Pb and Bi using EDXRF technique

NASA Astrophysics Data System (ADS)

Singh, Gurinderjeet; Singh, Amrit; Gupta, Manoj Kumar; Dhaliwal, A. S.; Kahlon, K. S.

2018-03-01

The measurement of Absorption edge parameters of the LIII edge of pure elements Hg, Tl, Pb and Bi along with their compounds HgCl2, HgO, HgF2, TlCl, Tl2O3, PbCl2, PbF2, Pb3O4, BiF3, BiCl3 and Bi2O3 has been done using EDXRF technique. In the present measurements 241Am (59.54 keV) radioactive source of activity 100 mCi along with CANBERRA make cryo-cooled Si (Li) detector is used. The measured results are compared with theoretically calculated values from FFAST version 2.1 (Chantler et al., 2005) and shows good agreement with each other within experimental uncertainties within 3.5%. It is observed that the values of absorption edge parameters of the LIII edge depends slightly on the chemical environment and shows almost constant behaviour with effective atomic number (Zeff)

Bulk-edge correspondence in topological transport and pumping

NASA Astrophysics Data System (ADS)

Imura, Ken-Ichiro; Yoshimura, Yukinori; Fukui, Takahiro; Hatsugai, Yasuhiro

2018-03-01

The bulk-edge correspondence (BEC) refers to a one-to-one relation between the bulk and edge properties ubiquitous in topologically nontrivial systems. Depending on the setup, BEC manifests in different forms and govern the spectral and transport properties of topological insulators and semimetals. Although the topological pump is theoretically old, BEC in the pump has been established just recently [1] motivated by the state-of-the-art experiments using cold atoms [2, 3]. The center of mass (CM) of a system with boundaries shows a sequence of quantized jumps in the adiabatic limit associated with the edge states. Despite that the bulk is adiabatic, the edge is inevitably non-adiabatic in the experimental setup or in any numerical simulations. Still the pumped charge is quantized and carried by the bulk. Its quantization is guaranteed by a compensation between the bulk and edges. We show that in the presence of disorder the pumped charge continues to be quantized despite the appearance of non-quantized jumps.

Capacity improvement of the carbon-based electrochemical capacitor by zigzag-edge introduced graphene

NASA Astrophysics Data System (ADS)

Tamura, Naoki; Tomai, Takaaki; Oka, Nobuto; Honma, Itaru

2018-01-01

The electrochemical properties of graphene edge has been attracted much attention. Especially, zigzag edge has high electrochemical activity because neutral radical exits on edge. However, due to a lack of efficient production method for zigzag graphene, the electrochemical properties of zigzag edge have not been experimentally demonstrated and the capacitance enhancement of carbonaceous materials in energy storage devices by the control in their edge states is still challenge. In this study, we fabricated zigzag-edge-rich graphene by a one-step method combining graphene exfoliation in supercritical fluid and anisotropic etching by catalytic nanoparticles. This efficient production of zigzag-edge-rich graphene allows us to investigate the electrochemical activity of zigzag edge. By cyclic voltammetry, we revealed the zigzag edge-introduced graphene exhibited unique redox reaction in aqueous acid solution. Moreover, by the calculation on the density function theory (DFT), this unique redox potential for zigzag edge-introduced graphene can be attributed to the proton-insertion/-extraction reactions at the zigzag edge. This finding indicates that the graphene edge modification can contribute to the further increase in the capacitance of the carbon-based electrochemical capacitor.

Effects of excitation frequency on high-order terahertz sideband generation in semiconductors

NASA Astrophysics Data System (ADS)

Xie, Xiao-Tao; Zhu, Bang-Fen; Liu, Ren-Bao

2013-10-01

We theoretically investigate the effects of the excitation frequency on the plateau of high-order terahertz sideband generation (HSG) in semiconductors driven by intense terahertz (THz) fields. We find that the plateau of the sideband spectrum strongly depends on the detuning between the near-infrared laser field and the band gap. We use the quantum trajectory theory (three-step model) to understand the HSG. In the three-step model, an electron-hole pair is first excited by a weak laser, then driven by the strong THz field, and finally recombined to emit a photon with energy gain. When the laser is tuned below the band gap (negative detuning), the electron-hole generation is a virtual process that requires quantum tunneling to occur. When the energy gained by the electron-hole pair from the THz field is less than 3.17 times the ponderomotive energy (Up), the electron and the hole can be driven to the same position and recombined without quantum tunneling, so that the HSG will have large probability amplitude. This leads to a plateau feature of the HSG spectrum with a high-frequency cutoff at about 3.17Up above the band gap. Such a plateau feature is similar to the case of high-order harmonics generation in atoms where electrons have to overcome the binding energy to escape the atomic core. A particularly interesting excitation condition in HSG is that the laser can be tuned above the band gap (positive detuning), corresponding to the unphysical ‘negative’ binding energy in atoms for high-order harmonic generation. Now the electron-hole pair is generated by real excitation, but the recombination process can be real or virtual depending on the energy gained from the THz field, which determines the plateau feature in HSG. Both the numerical calculation and the quantum trajectory analysis reveal that for positive detuning, the HSG plateau cutoff depends on the frequency of the excitation laser. In particular, when the laser is tuned more than 3.17Up above the band gap, the HSG spectrum presents no plateau feature but instead sharp peaks near the band edge and near the excitation frequency.

Ex situ investigation of the step bunching on crystal surfaces by atomic force microscopy

NASA Astrophysics Data System (ADS)

Krasinski, Mariusz J.

1997-07-01

We are describing ex situ observation of step bunching on the surfaces of solution grown potassium dihydrogen phosphate (KDP) and sodium chlorate monocrystals. The measurements have been done with the use of atomic force microscope. The use of this equipment allowed us to see directly the structure of macrosteps. Observation confirmed the existence of step pinning which is one of the proposed mechanisms of step bunching. Despite the very high resolution of AFM it was not possible to determine the nature of pinning point. The monatomic steps on KDP and sodium chlorate crystal surfaces are mainly one unit cell high what seems to be the result of the steps pairing. The origin of observed step pattern is discussed in frames of existing theories.

Low-temperature adsorption of H2S on Ni(001) studied by near-edge- and surface-extended-x-ray-absorption fine structure

NASA Astrophysics Data System (ADS)

McGrath, R.; MacDowell, A. A.; Hashizume, T.; Sette, F.; Citrin, P. H.

1989-11-01

The adsorption of H2S on Ni(001) has been studied with surface-extended x-ray-absorption fine structure and near-edge x-ray-absorption fine structure (NEXAFS) using the AT&T Bell Laboratories X15B beamline at the National Synchrotron Light Source. At 95 K and full saturation coverage, ~0.45 monolayer (ML) of S atoms in fourfold-hollow sites are produced, characteristic of room-temperature adsorption, accompanied by ~0.05 ML of oriented molecular H2S. Both these atomic and molecular chemisorbed species are buried under ~0.9 ML of disordered physisorbed H2S. No evidence for HS is found. Above 190 K the two molecular H2S phases desorb, leaving only dissociated S. These findings differ from previously reported interpretations of data obtained with high-resolution electron-energy-loss spectroscopy. They also exemplify the utility of NEXAFS for identifying and quantifying atomic and molecular surface species even when their difference involves only H and the two species coexist.

Formation of nanostructures in Eu3+ doped glass-ceramics: an XAS study.

PubMed

Pellicer-Porres, J; Segura, A; Martínez-Criado, G; Rodríguez-Mendoza, U R; Lavín, V

2013-01-16

We describe the results of x-ray absorption experiments carried out to deduce structural and chemical information in Eu(3+) doped, transparent, oxyfluoride glass and nanostructured glass-ceramic samples. The spectra were measured at the Pb and Eu-L(III) edges. The Eu environment in the glass samples is observed to be similar to that of EuF(3). Complementary x-ray diffraction experiments show that thermal annealing creates β-PbF(2) type nanocrystals. X-ray absorption indicates that Eu ions act as seeds in the nanocrystal formation. There is evidence of interstitial fluorine atoms around Eu ions as well as Eu dimers. X-ray absorption at the Pb-L(III) edge shows that after the thermal treatment most lead atoms form a PbO amorphous phase and that only 10% of the lead atoms remain available to form β-PbF(2) type nanocrystals. Both x-ray diffraction and absorption point to a high Eu content in the nanocrystals. Our study suggests new approaches to the oxyfluoride glass-ceramic synthesis in order to further improve their properties.

Power Radiated from ITER and CIT by Impurities

DOE R&D Accomplishments Database

Cummings, J.; Cohen, S. A.; Hulse, R.; Post, D. E.; Redi, M. H.; Perkins, J.

1990-07-01

The MIST code has been used to model impurity radiation from the edge and core plasmas in ITER and CIT. A broad range of parameters have been varied, including Z{sub eff}, impurity species, impurity transport coefficients, and plasma temperature and density profiles, especially at the edge. For a set of these parameters representative of the baseline ITER ignition scenario, it is seen that impurity radiation, which is produced in roughly equal amounts by the edge and core regions, can make a major improvement in divertor operation without compromising core energy confinement. Scalings of impurity radiation with atomic number and machine size are also discussed.

Atomization of Wall-Bounded Two-Phase Flows (Preprint)

DTIC Science & Technology

2006-11-07

are given in Fig. 2. In the Rayleigh mode hydrodynamic instabilities produced by surface tension cause the jet surface to undulate [16]. Eventually...18], hydrodynamic instabilities [16] or the interaction of vortices in the gas phase [19]. Various mechanisms, discussed in the Atomization...width of the leading edge of the sheet. This regime is analogous to the Rayleigh mode in jets— hydrodynamic instabilities cause the surface of the

Oxygen reduction reaction activity and structural stability of Pt-Au nanoparticles prepared by arc-plasma deposition.

PubMed

Takahashi, Shuntaro; Chiba, Hiroshi; Kato, Takashi; Endo, Shota; Hayashi, Takehiro; Todoroki, Naoto; Wadayama, Toshimasa

2015-07-28

The oxygen reduction reaction (ORR) activity and durability of various Au(x)/Pt100 nanoparticles (where x is the atomic ratio of Au against Pt) are evaluated herein. The samples were fabricated on a highly-oriented pyrolytic graphite substrate at 773 K through sequential arc-plasma depositions of Pt and Au. The electrochemical hydrogen adsorption charges (electrochemical surface area), particularly the characteristic currents caused by the corner and edge sites of the Pt nanoparticles, decrease with increasing Au atomic ratio (x). In contrast, the specific ORR activities of the Au(x)/Pt100 samples were dependent on the atomic ratios of Pt and Au: the Au28/Pt100 sample showed the highest specific activity among all the investigated samples (x = 0-42). As for ORR durability evaluated by applying potential cycles between 0.6 and 1.0 V in oxygen-saturated 0.1 M HClO4, Au28/Pt100 was the most durable sample against the electrochemical potential cycles. The results clearly showed that the Au atoms located at coordinatively-unsaturated sites, e.g. at the corners or edges of the Pt nanoparticles, can improve the ORR durability by suppressing unsaturated-site-induced degradation of the Pt nanoparticles.

Self-regulation of charged defect compensation and formation energy pinning in semiconductors

PubMed Central

Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Wei, Su-Huai

2015-01-01

Current theoretical analyses of defect properties without solving the detailed balance equations often estimate Fermi-level pinning position by omitting free carriers and assume defect concentrations can be always tuned by atomic chemical potentials. This could be misleading in some circumstance. Here we clarify that: (1) Because the Fermi-level pinning is determined not only by defect states but also by free carriers from band-edge states, band-edge states should be treated explicitly in the same footing as the defect states in practice; (2) defect formation energy, thus defect density, could be pinned and independent on atomic chemical potentials due to the entanglement of atomic chemical potentials and Fermi energy, in contrast to the usual expectation that defect formation energy can always be tuned by varying the atomic chemical potentials; and (3) the charged defect compensation behavior, i.e., most of donors are compensated by acceptors or vice versa, is self-regulated when defect formation energies are pinned. The last two phenomena are more dominant in wide-gap semiconductors or when the defect formation energies are small. Using NaCl and CH3NH3PbI3 as examples, we illustrate these unexpected behaviors. Our analysis thus provides new insights that enrich the understanding of the defect physics in semiconductors and insulators. PMID:26584670

A hierarchical coarse-grained (all-atom to all residue) approach to peptides (P1, P2) binding with a graphene sheet

NASA Astrophysics Data System (ADS)

Pandey, Ras; Kuang, Zhifeng; Farmer, Barry; Kim, Sang; Naik, Rajesh

2012-02-01

Recently, Kim et al. [1] have found that peptides P1: HSSYWYAFNNKT and P2: EPLQLKM bind selectively to graphene surfaces and edges respectively which are critical in modulating both the mechanical as well as electronic transport properties of graphene. Such distinctions in binding sites (edge versus surface) observed in electron micrographs were verified by computer simulation by an all-atomic model that captures the pi-pi bonding. We propose a hierarchical approach that involves input from the all-atom Molecular Dynamics (MD) study (with atomistic detail) into a coarse-grained Monte Carlo simulation to extend this study further to a larger scale. The binding energy of a free amino acid with the graphene sheet from all-atom simulation is used in the interaction parameter for the coarse-grained approach. Peptide chain executes its stochastic motion with the Metropolis algorithm. We investigate a number of local and global physical quantities and find that peptide P1 is likely to bind more strongly to graphene sheet than P2 and that it is anchored by three residues ^4Y^5W^6Y. [1] S.N. Kim et al J. Am. Chem. Soc. 133, 14480 (2011).

Retaining latch for a water pit gate

DOEpatents

Beale, A.R.

1997-11-18

A retaining latch is described for use in a hazardous materials storage or handling facility to adjustably retain a water pit gate in a gate frame. A retaining latch is provided comprising a latch plate which is rotatably mounted to each end of the top of the gate and a recessed opening, formed in the gate frame, for engaging an edge of the latch plate. The latch plate is circular in profile with one side cut away or flat, such that the latch plate is D-shaped. The remaining circular edge of the latch plate comprises steps of successively reduced thickness. The stepped edge of the latch plate fits inside a recessed opening formed in the gate frame. As the latch plate is rotated, alternate steps of the latch plate are engaged by the recessed opening. When the latch plate is rotated such that the flat portion of the latch plate faces the recessed opening in the gate frame, there is no connection between the opening and the latch plate and the gate is unlatched from the gate frame. 4 figs.

Acoustic investigation of wall jet over a backward-facing step using a microphone phased array

NASA Astrophysics Data System (ADS)

Perschke, Raimund F.; Ramachandran, Rakesh C.; Raman, Ganesh

2015-02-01

The acoustic properties of a wall jet over a hard-walled backward-facing step of aspect ratios 6, 3, 2, and 1.5 are studied using a 24-channel microphone phased array at Mach numbers up to M=0.6. The Reynolds number based on inflow velocity and step height assumes values from Reh = 3.0 ×104 to 7.2 ×105. Flow without and with side walls is considered. The experimental setup is open in the wall-normal direction and the expansion ratio is effectively 1. In case of flow through a duct, symmetry of the flow in the spanwise direction is lost downstream of separation at all but the largest aspect ratio as revealed by oil paint flow visualization. Hydrodynamic scattering of turbulence from the trailing edge of the step contributes significantly to the radiated sound. Reflection of acoustic waves from the bottom plate results in a modulation of power spectral densities. Acoustic source localization has been conducted using a 24-channel microphone phased array. Convective mean-flow effects on the apparent source origin have been assessed by placing a loudspeaker underneath a perforated flat plate and evaluating the displacement of the beamforming peak with inflow Mach number. Two source mechanisms are found near the step. One is due to interaction of the turbulent wall jet with the convex edge of the step. Free-stream turbulence sound is found to be peaked downstream of the step. Presence of the side walls increases free-stream sound. Results of the flow visualization are correlated with acoustic source maps. Trailing-edge sound and free-stream turbulence sound can be discriminated using source localization.

Electron-beam induced amorphization of stishovite: Silicon-coordination change observed using Si K-edge extended electron energy-loss fine structure

NASA Astrophysics Data System (ADS)

van Aken, P. A.; Sharp, T. G.; Seifert, F.

The analysis of the extended energy-loss fine structure (EXELFS) of the Si K-edge for sixfold-coordinated Si in synthetic stishovite and fourfold-coordinated Si in natural α-quartz is reported by using electron energy-loss spectroscopy (EELS) in combination with transmission electron microscopy (TEM). The stishovite Si K-edge EXELFS spectra were measured as a time-dependent series to document irradiation-induced amorphization. The amorphization was also investigated through the change in Si K- and O K-edge energy-loss near edge structure (ELNES). For α-quartz, in contrast to stishovite, electron irradiation-induced vitrification, verified by selected area electron diffraction (SAED), produced no detectable changes of the EXELFS. The Si K-edge EXELFS were analysed with the classical extended X-ray absorption fine structure (EXAFS) treatment and compared to ab initio curve-waved multiple-scattering (MS) calculations of EXAFS spectra for stishovite and α-quartz. Highly accurate information on the local atomic environment of the silicon atoms during the irradiation-induced amorphization of stishovite is obtained from the EXELFS structure parameters (Si-O bond distances, coordination numbers and Debye-Waller factors). The mean Si-O bond distance R and mean Si coordination number N changes from R=0.1775 nm and N=6 for stishovite through a disordered intermediate state (R 0.172 nm and N 5) to R 0.167 nm and N 4.5 for a nearly amorphous state similar to α-quartz (R=0.1609 nm and N=4). During the amorphization process, the Debye-Waller factor (DWF) passes through a maximum value of as it changes from for sixfold to for fourfold coordination of Si. This increase in Debye-Waller factor indicates an increase in mean-square relative displacement (MSRD) between the central silicon atom and its oxygen neighbours that is consistent with the presence of an intermediate structural state with fivefold coordination of Si. The distribution of coordination states can be estimated by modelling the amorphization as a decay process. Using the EXELFS data for amorphization, a new method is developed to derive the relative amounts of Si coordinations in high-pressure minerals with mixed coordination. For the radiation-induced amorphization process of stishovite the formation of a transitory structure with Si largely in fivefold coordination is deduced.

Many-Body Localization and Quantum Nonergodicity in a Model with a Single-Particle Mobility Edge.

PubMed

Li, Xiaopeng; Ganeshan, Sriram; Pixley, J H; Das Sarma, S

2015-10-30

We investigate many-body localization in the presence of a single-particle mobility edge. By considering an interacting deterministic model with an incommensurate potential in one dimension we find that the single-particle mobility edge in the noninteracting system leads to a many-body mobility edge in the corresponding interacting system for certain parameter regimes. Using exact diagonalization, we probe the mobility edge via energy resolved entanglement entropy (EE) and study the energy resolved applicability (or failure) of the eigenstate thermalization hypothesis (ETH). Our numerical results indicate that the transition separating area and volume law scaling of the EE does not coincide with the nonthermal to thermal transition. Consequently, there exists an extended nonergodic phase for an intermediate energy window where the many-body eigenstates violate the ETH while manifesting volume law EE scaling. We also establish that the model possesses an infinite temperature many-body localization transition despite the existence of a single-particle mobility edge. We propose a practical scheme to test our predictions in atomic optical lattice experiments which can directly probe the effects of the mobility edge.

Asymptotically-Equal-To 10 eV ionization shift in Ir K{alpha}{sub 2} from a near-coincident Lu K-edge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pereira, N. R.; Weber, B. V.; Phipps, D.

Close to an x-ray filter's K-edge the transmission depends strongly on the photon energy. For a few atom pairs, the K-edge of one is only a few tens of eV higher than a K-line energy of another, so that a small change in the line's energy becomes a measurable change in intensity behind such a matching filter. Lutetium's K-edge is Asymptotically-Equal-To 27 eV above iridium's K{alpha}{sub 2} line, Asymptotically-Equal-To 63.287 keV for cold Ir. A Lu filter reduces this line's intensity by Asymptotically-Equal-To 10 % when it is emitted by a plasma, indicating an ionization shift {Delta}E Asymptotically-Equal-To 10{+-}1 eV.

Edge facet dynamics during the growth of heavily doped n-type silicon by the Czochralski-method

NASA Astrophysics Data System (ADS)

Stockmeier, L.; Kranert, C.; Raming, G.; Miller, A.; Reimann, C.; Rudolph, P.; Friedrich, J.

2018-06-01

During the growth of [0 0 1]-oriented, heavily n-type doped silicon crystals by the Czochralski (CZ) method dislocation formation occurs frequently which leads to a reduction of the crystal yield. In this publication the evolution of the solid-liquid interface and the formation of the {1 1 1} edge facets are analyzed on a microscopic scale as possible reason for dislocation formation in heavily n-type doped [0 0 1]-oriented CZ crystals. A correlation between the length of the {1 1 1} edge facets and the curvature of the interface is found. They ultimately promote supercooled areas and interrupted growth kinetics, which increase the probability for dislocation formation at the boundary between the {1 1 1} edge facets and the atomically rough interface.

Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge

NASA Astrophysics Data System (ADS)

Lam, Royce K.; Raj, Sumana L.; Pascal, Tod A.; Pemmaraju, C. D.; Foglia, Laura; Simoncig, Alberto; Fabris, Nicola; Miotti, Paolo; Hull, Christopher J.; Rizzuto, Anthony M.; Smith, Jacob W.; Mincigrucci, Riccardo; Masciovecchio, Claudio; Gessini, Alessandro; De Ninno, Giovanni; Diviacco, Bruno; Roussel, Eleonore; Spampinati, Simone; Penco, Giuseppe; Di Mitri, Simone; Trovò, Mauro; Danailov, Miltcho B.; Christensen, Steven T.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Coreno, Marcello; Poletto, Luca; Drisdell, Walter S.; Prendergast, David; Giannessi, Luca; Principi, Emiliano; Nordlund, Dennis; Saykally, Richard J.; Schwartz, Craig P.

2018-07-01

We have examined the transmission of soft X-ray pulses from the FERMI free electron laser through carbon films of varying thickness, quantifying nonlinear effects of pulses above and below the carbon K-edge. At typical of soft X-ray free electron laser intensities, pulses exhibit linear absorption at photon energies above and below the K-edge, ∼308 and ∼260 eV, respectively; whereas two-photon absorption becomes significant slightly below the K-edge, ∼284.2 eV. The measured two-photon absorption cross section at 284.18 eV (∼6 × 10-48 cm4 s) is 7 orders of magnitude above what is expected from a simple theory based on hydrogen-like atoms - a result of resonance effects.

Measuring the Edge Recombination Velocity of Monolayer Semiconductors.

PubMed

Zhao, Peida; Amani, Matin; Lien, Der-Hsien; Ahn, Geun Ho; Kiriya, Daisuke; Mastandrea, James P; Ager, Joel W; Yablonovitch, Eli; Chrzan, Daryl C; Javey, Ali

2017-09-13

Understanding edge effects and quantifying their impact on the carrier properties of two-dimensional (2D) semiconductors is an essential step toward utilizing this material for high performance electronic and optoelectronic devices. WS 2 monolayers patterned into disks of varying diameters are used to experimentally explore the influence of edges on the material's optical properties. Carrier lifetime measurements show a decrease in the effective lifetime, τ effective , as a function of decreasing diameter, suggesting that the edges are active sites for carrier recombination. Accordingly, we introduce a metric called edge recombination velocity (ERV) to characterize the impact of 2D material edges on nonradiative carrier recombination. The unpassivated WS 2 monolayer disks yield an ERV ∼ 4 × 10 4 cm/s. This work quantifies the nonradiative recombination edge effects in monolayer semiconductors, while simultaneously establishing a practical characterization approach that can be used to experimentally explore edge passivation methods for 2D materials.

Transport gap engineering by contact geometry in graphene nanoribbons: Experimental and theoretical studies on artificial materials

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Franco-Villafañe, John A.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

Electron transport in small graphene nanoribbons is studied by microwave emulation experiments and tight-binding calculations. In particular, it is investigated under which conditions a transport gap can be observed. Our experiments provide evidence that armchair ribbons of width 3 m +2 with integer m are metallic and otherwise semiconducting, whereas zigzag ribbons are metallic independent of their width. The contact geometry, defining to which atoms at the ribbon edges the source and drain leads are attached, has strong effects on the transport. If leads are attached only to the inner atoms of zigzag edges, broad transport gaps can be observed in all armchair ribbons as well as in rhomboid-shaped zigzag ribbons. All experimental results agree qualitatively with tight-binding calculations using the nonequilibrium Green's function method.

It's DE-licious: A Recipe for Differential Expression Analyses of RNA-seq Experiments Using Quasi-Likelihood Methods in edgeR.

PubMed

Lun, Aaron T L; Chen, Yunshun; Smyth, Gordon K

2016-01-01

RNA sequencing (RNA-seq) is widely used to profile transcriptional activity in biological systems. Here we present an analysis pipeline for differential expression analysis of RNA-seq experiments using the Rsubread and edgeR software packages. The basic pipeline includes read alignment and counting, filtering and normalization, modelling of biological variability and hypothesis testing. For hypothesis testing, we describe particularly the quasi-likelihood features of edgeR. Some more advanced downstream analysis steps are also covered, including complex comparisons, gene ontology enrichment analyses and gene set testing. The code required to run each step is described, along with an outline of the underlying theory. The chapter includes a case study in which the pipeline is used to study the expression profiles of mammary gland cells in virgin, pregnant and lactating mice.

Patched bimetallic surfaces are active catalysts for ammonia decomposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Wei; Vlachos, Dionisios G.

In this study, ammonia decomposition is often used as an archetypical reaction for predicting new catalytic materials and understanding the very reason of why some reactions are sensitive on material’s structure. Core–shell or surface-segregated bimetallic nanoparticles expose outstanding activity for many heterogeneously catalysed reactions but the reasons remain elusive owing to the difficulties in experimentally characterizing active sites. Here by performing multiscale simulations in ammonia decomposition on various nickel loadings on platinum (111), we show that the very high activity of core–shell structures requires patches of the guest metal to create and sustain dual active sites: nickel terraces catalyse N-Hmore » bond breaking and nickel edge sites drive atomic nitrogen association. The structure sensitivity on these active catalysts depends profoundly on reaction conditions due to kinetically competing relevant elementary reaction steps. We expose a remarkable difference in active sites between transient and steady-state studies and provide insights into optimal material design.« less

Patched bimetallic surfaces are active catalysts for ammonia decomposition

DOE PAGES

Guo, Wei; Vlachos, Dionisios G.

2015-10-07

In this study, ammonia decomposition is often used as an archetypical reaction for predicting new catalytic materials and understanding the very reason of why some reactions are sensitive on material’s structure. Core–shell or surface-segregated bimetallic nanoparticles expose outstanding activity for many heterogeneously catalysed reactions but the reasons remain elusive owing to the difficulties in experimentally characterizing active sites. Here by performing multiscale simulations in ammonia decomposition on various nickel loadings on platinum (111), we show that the very high activity of core–shell structures requires patches of the guest metal to create and sustain dual active sites: nickel terraces catalyse N-Hmore » bond breaking and nickel edge sites drive atomic nitrogen association. The structure sensitivity on these active catalysts depends profoundly on reaction conditions due to kinetically competing relevant elementary reaction steps. We expose a remarkable difference in active sites between transient and steady-state studies and provide insights into optimal material design.« less

Realizing Large-Scale, Electronic-Grade Two-Dimensional Semiconductors.

PubMed

Lin, Yu-Chuan; Jariwala, Bhakti; Bersch, Brian M; Xu, Ke; Nie, Yifan; Wang, Baoming; Eichfeld, Sarah M; Zhang, Xiaotian; Choudhury, Tanushree H; Pan, Yi; Addou, Rafik; Smyth, Christopher M; Li, Jun; Zhang, Kehao; Haque, M Aman; Fölsch, Stefan; Feenstra, Randall M; Wallace, Robert M; Cho, Kyeongjae; Fullerton-Shirey, Susan K; Redwing, Joan M; Robinson, Joshua A

2018-02-27

Atomically thin transition metal dichalcogenides (TMDs) are of interest for next-generation electronics and optoelectronics. Here, we demonstrate device-ready synthetic tungsten diselenide (WSe 2 ) via metal-organic chemical vapor deposition and provide key insights into the phenomena that control the properties of large-area, epitaxial TMDs. When epitaxy is achieved, the sapphire surface reconstructs, leading to strong 2D/3D (i.e., TMD/substrate) interactions that impact carrier transport. Furthermore, we demonstrate that substrate step edges are a major source of carrier doping and scattering. Even with 2D/3D coupling, transistors utilizing transfer-free epitaxial WSe 2 /sapphire exhibit ambipolar behavior with excellent on/off ratios (∼10 7 ), high current density (1-10 μA·μm -1 ), and good field-effect transistor mobility (∼30 cm 2 ·V -1 ·s -1 ) at room temperature. This work establishes that realization of electronic-grade epitaxial TMDs must consider the impact of the TMD precursors, substrate, and the 2D/3D interface as leading factors in electronic performance.

Femtosecond electron imaging of defect-modulated phonon dynamics

PubMed Central

Cremons, Daniel R.; Plemmons, Dayne A.; Flannigan, David J.

2016-01-01

Precise manipulation and control of coherent lattice oscillations via nanostructuring and phonon-wave interference has the potential to significantly impact a broad array of technologies and research areas. Resolving the dynamics of individual phonons in defect-laden materials presents an enormous challenge, however, owing to the interdependent nanoscale and ultrafast spatiotemporal scales. Here we report direct, real-space imaging of the emergence and evolution of acoustic phonons at individual defects in crystalline WSe2 and Ge. Via bright-field imaging with an ultrafast electron microscope, we are able to image the sub-picosecond nucleation and the launch of wavefronts at step edges and resolve dispersion behaviours during propagation and scattering. We discover that the appearance of speed-of-sound (for example, 6 nm ps−1) wavefronts are influenced by spatially varying nanoscale strain fields, taking on the appearance of static bend contours during propagation. These observations provide unprecedented insight into the roles played by individual atomic and nanoscale features on acoustic-phonon dynamics. PMID:27079790

High-Energy Anomaly in the Angle-Resolved Photoemission Spectra of Nd2-xCexCuO4: Evidence for a Matrix Element Effect

NASA Astrophysics Data System (ADS)

Rienks, E. D. L.; ńrrälä, M.; Lindroos, M.; Roth, F.; Tabis, W.; Yu, G.; Greven, M.; Fink, J.

2014-09-01

We use polarization-dependent angle-resolved photoemission spectroscopy (ARPES) to study the high-energy anomaly (HEA) in the dispersion of Nd2-xCexCuO4, x =0.123. We find that at particular photon energies the anomalous, waterfall-like dispersion gives way to a broad, continuous band. This suggests that the HEA is a matrix element effect: it arises due to a suppression of the intensity of the broadened quasiparticle band in a narrow momentum range. We confirm this interpretation experimentally, by showing that the HEA appears when the matrix element is suppressed deliberately by changing the light polarization. Calculations of the matrix element using atomic wave functions and simulation of the ARPES intensity with one-step model calculations provide further evidence for this scenario. The possibility to detect the full quasiparticle dispersion further allows us to extract the high-energy self-energy function near the center and at the edge of the Brillouin zone.

High-energy anomaly in the angle-resolved photoemission spectra of Nd(2-x)Ce(x)CuO₄: evidence for a matrix element effect.

PubMed

Rienks, E D L; Ärrälä, M; Lindroos, M; Roth, F; Tabis, W; Yu, G; Greven, M; Fink, J

2014-09-26

We use polarization-dependent angle-resolved photoemission spectroscopy (ARPES) to study the high-energy anomaly (HEA) in the dispersion of Nd(2-x)Ce(x)CuO₄, x=0.123. We find that at particular photon energies the anomalous, waterfall-like dispersion gives way to a broad, continuous band. This suggests that the HEA is a matrix element effect: it arises due to a suppression of the intensity of the broadened quasiparticle band in a narrow momentum range. We confirm this interpretation experimentally, by showing that the HEA appears when the matrix element is suppressed deliberately by changing the light polarization. Calculations of the matrix element using atomic wave functions and simulation of the ARPES intensity with one-step model calculations provide further evidence for this scenario. The possibility to detect the full quasiparticle dispersion further allows us to extract the high-energy self-energy function near the center and at the edge of the Brillouin zone.

Characterization of N-doped multilayer graphene grown on 4H-SiC (0001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arezki, Hakim, E-mail: hakim.arezki@lgep.supelec.fr; Jaffré, Alexandre; Alamarguy, David

Large-area graphene film doped with hetero-atoms is of great interest for a wide spectrum of nanoelectronics applications, such as field effect devices, super capacitors, fuel cells among many others. Here, we report the structural and electronic properties of nitrogen doped multilayer graphene on 4H-SiC (0001). The incorporation of nitrogen during the growth causes an increase in the D band on the Raman signature indicating that the nitrogen is creating defects. The analysis of micro-Raman mapping of G, D, 2D bands shows a predominantly trilayer graphene with a D band inherent to doping and inhomogeneous dopant distribution at the step edges.more » Ultraviolet photoelectron spectroscopy (UPS) indicates an n type work function (WF) of 4.1 eV. In addition, a top gate FET device was fabricated showing n-type I-V characteristic after the desorption of oxygen with high electron and holes mobilities.« less

Apparatus and methods for cooling and sealing rotary helical screw compressors

DOEpatents

Fresco, A.N.

1997-08-05

In a compression system which incorporates a rotary helical screw compressor, and for any type of gas or refrigerant, the working liquid oil is atomized through nozzles suspended in, and parallel to, the suction gas flow, or alternatively the nozzles are mounted on the suction piping. In either case, the aim is to create positively a homogeneous mixture of oil droplets to maximize the effectiveness of the working liquid oil in improving the isothermal and volumetric efficiencies. The oil stream to be atomized may first be degassed at compressor discharge pressure by heating within a pressure vessel and recovering the energy added by using the outgoing oil stream to heat the incoming oil stream. The stripped gas is typically returned to the compressor discharge flow. In the preferred case, the compressor rotors both contain a hollow cavity through which working liquid oil is injected into channels along the edges of the rotors, thereby forming a continuous and positive seal between the rotor edges and the compressor casing. In the alternative method, working liquid oil is injected either in the same direction as the rotor rotation or counter to rotor rotation through channels in the compressor casing which are tangential to the rotor edges and parallel to the rotor center lines or alternatively the channel paths coincide with the helical path of the rotor edges. 14 figs.

Apparatus and methods for cooling and sealing rotary helical screw compressors

DOEpatents

Fresco, Anthony N.

1997-01-01

In a compression system which incorporates a rotary helical screw compressor, and for any type of gas or refrigerant, the working liquid oil is atomized through nozzles suspended in, and parallel to, the suction gas flow, or alternatively the nozzles are mounted on the suction piping. In either case, the aim is to create positively a homogeneous mixture of oil droplets to maximize the effectiveness of the working liquid oil in improving the isothermal and volumetric efficiencies. The oil stream to be atomized may first be degassed at compressor discharge pressure by heating within a pressure vessel and recovering the energy added by using the outgoing oil stream to heat the incoming oil stream. The stripped gas is typically returned to the compressor discharge flow. In the preferred case, the compressor rotors both contain a hollow cavity through which working liquid oil is injected into channels along the edges of the rotors, thereby forming a continuous and positive seal between the rotor edges and the compressor casing. In the alternative method, working liquid oil is injected either in the same direction as the rotor rotation or counter to rotor rotation through channels in the compressor casing which are tangential to the rotor edges and parallel to the rotor centerlines or alternatively the channel paths coincide with the helical path of the rotor edges.

Iron-embedded C2N monolayer: a promising low-cost and high-activity single-atom catalyst for CO oxidation.

PubMed

He, B L; Shen, J S; Tian, Z X

2016-09-21

An Fe-embedded C2N monolayer as a promising single-atom catalyst for CO oxidation by O2 has been investigated based on first-principles calculations. It is found that the single Fe atom can be strongly trapped in the cavity of the C2N monolayer with a large adsorption energy of 4.55 eV and a high diffusion barrier of at least 3.00 eV to leave the cavity, indicating that Fe should exist in the isolated single-atom form. Due to the localized metal 3d orbitals near the Fermi level, the embedded Fe single-atom catalyst has a high chemical activity for the adsorption of CO and O2 molecules. CO oxidation by O2 on the catalyst would proceed via a two-step mechanism. The first step of the CO oxidation reaction has been studied via the Langmuir-Hinshelwood and Eley-Rideal mechanisms with energy barriers of 0.46 and 0.65 eV, respectively. The second step of the CO oxidation reaction follows the Eley-Rideal mechanism with a much smaller energy barrier of 0.24 eV. For both the steps, the CO2 molecules produced are weakly adsorbed on the substrates, suggesting that the proposed catalyst will not be poisoned by the generated CO2. Our results indicate that the Fe-embedded C2N monolayer is a promising single-atom catalyst for CO oxidation by O2 at low temperatures.

Control of spontaneous emission from a microwave-field-driven four-level atom in an anisotropic photonic crystal

NASA Astrophysics Data System (ADS)

Zhang, Duo; Li, Jiahua; Ding, Chunling; Yang, Xiaoxue

2012-05-01

The spontaneous emission properties of a microwave-field-driven four-level atom embedded in anisotropic double-band photonic crystals (PCs) are investigated. We discuss the influences of the band-edge positions, Rabi frequency and detuning of the microwave field on the emission spectrum. It is found that several interesting features such as spectral-line enhancement, spectral-line suppression, spectral-line overlap, and multi-peak structures can be observed in the spectra. The proposed scheme can be achieved by use of a microwave-coupled field into hyperfine levels in rubidium atom confined in a photonic crystal. These theoretical investigations may provide more degrees of freedom to manipulate the atomic spontaneous emission.

Fullerenes formation in flames

NASA Technical Reports Server (NTRS)

Howard, Jack B.

1993-01-01

Fullerenes are composed of carbon atoms arranged in approximately spherical or ellipsoidal cages resembling the geodesic domes designed by Buckminster Fuller, after whom the molecules were named. The approximately spherical fullerene, which resembles a soccer ball and contains sixty atoms (C60), is called buckminsterfullerene. The fullerene containing seventy carbon atoms (C70) is approximately ellipsoidal, similar to a rugby ball. Fullerenes were first detected in 1985, in carbon vapor produced by laser evaporation of graphite. The closed shell structure, which has no edge atoms vulnerable to reaction, was proposed to explain the observed high stability of certain carbon clusters relative to that of others at high temperatures and in the presence of an oxidizing gas.

K-edge Subtraction Angiography with Synchrotron X-Rays: Final Technical Report, (February 1, 1984 to January 31, 1987)

DOE R&D Accomplishments Database

Hofstadter, R.

1987-09-01

The aim was the development of an angiographic method and appropriate equipment for imaging with x-rays the coronary arteries in a non-invasive manner. Successive steps involved studies with phantoms, live animals and finally with human subjects. Clinical evaluation of human coronary arteries remains a goal of this and a continuing project, and steps along the way to such an achievement are in process. Transvenous injection of a dye using the method of iodine dichromography near 33.2 keV, the K-edge of iodine, forms the basis of the method

Geometry, bonding and magnetism in planar triangulene graphene molecules with D3h symmetry: Zigzag Cm∗∗2+4m+1H3m+3 (m = 2, …, 15)

NASA Astrophysics Data System (ADS)

Philpott, Michael R.; Cimpoesu, Fanica; Kawazoe, Yoshiyuki

2008-12-01

Ab initio plane wave based all valence electron DFT calculations with geometry optimization are reported for the electronic structure of planar zigzag edged triangular shaped graphene molecules CH where the zigzag ring number m = 2, …, 15. The largest molecule C 286H 48 has a 3.8 nm side length and retains D3h symmetric geometry. The zone in the middle of the molecules, where the geometry and electronic properties resemble infinite single sheet graphite (graphene), expands with increasing ring number m, driving deviations in geometry, charge and spin to the perimeter. If a molecule is viewed as a set of nested triangular rings of carbon, then the zone where the lattice resembles an infinite sheet of graphene with CC = 142 pm, extends to the middle of the penultimate ring. The radial bonds joining the perimeter carbon atoms to the interior are long CC = 144 pm, except near the three apexes where the bonds are shorter. Isometric surfaces of the total charge density show that the two bonds joined at the apex have the highest valence charge. The perimeter CC bonds establish a simple pattern as the zigzag number increases, which shares some features with the zigzag edges in the D2h linear acenes C 4m+2H 2m+4 and the D6h hexangulenes CH6m but not the D6h symmetric annulenes (CH). The two CC bonds forming each apex are short (≈139 pm), next comes one long bond CC ≈ 142 pm and a middle region where all the CC bonds have length ≈141 pm. The homo-lumo gap declines from 0.53 eV at m = 2 to approximately 0.29 V at m = 15, the latter being larger than found for linear or hexagonal shaped graphenes with comparable edge lengths. Across the molecule the charge on the carbon atoms undergoes a small oscillation following the bipartite lattice. The magnitude of the charge in the same nested triangle decreases monotonically with the distance of the row from the center of the molecule. These systems are predicted to have spin polarized ground states with S = ½( m - 1), in accord with the theorems of Lieb for a bipartite lattice with unequal numbers of sub-lattice carbon atoms. The magnitude of the spin on the atoms increases monotonically from the center to the edges, this effect being greatest on the majority A-sub lattice atoms. The spins are delocalized, not confined to specific atoms as might result in geometries stabilized by islands of aromatic resonance. In the largest systems the magnetic non-bonding levels (NBL) occur as a narrowly distributed set of homos close to the Fermi level, separated from the lower lying valence bond manifold by a gap of about 1 eV. The NBL are a set of disjoint radical orbitals having charge only on atoms belonging to the A-lattice and this charge is concentrated on the perimeter and penultimate row atoms.

Adaption of the temporal correlation coefficient calculation for temporal networks (applied to a real-world pig trade network).

PubMed

Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

2016-01-01

The average topological overlap of two graphs of two consecutive time steps measures the amount of changes in the edge configuration between the two snapshots. This value has to be zero if the edge configuration changes completely and one if the two consecutive graphs are identical. Current methods depend on the number of nodes in the network or on the maximal number of connected nodes in the consecutive time steps. In the first case, this methodology breaks down if there are nodes with no edges. In the second case, it fails if the maximal number of active nodes is larger than the maximal number of connected nodes. In the following, an adaption of the calculation of the temporal correlation coefficient and of the topological overlap of the graph between two consecutive time steps is presented, which shows the expected behaviour mentioned above. The newly proposed adaption uses the maximal number of active nodes, i.e. the number of nodes with at least one edge, for the calculation of the topological overlap. The three methods were compared with the help of vivid example networks to reveal the differences between the proposed notations. Furthermore, these three calculation methods were applied to a real-world network of animal movements in order to detect influences of the network structure on the outcome of the different methods.

Observations of Screw Dislocation Driven Growth and Faceting During CVD Homoepitaxy on 4H-SiC On-Axis Mesa Arrays

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Trunek, Andrew J.; Powell, J. Anthony; Picard, Yoosuf N.; Twigg, Mark E.

2009-01-01

Previous studies of (0001) homoepitaxial growth carried out on arrays of small-area mesas etched into on-axis silicon-face 4H-SiC wafers have demonstrated that spiral growth emanating from at least one screw dislocation threading the mesa is necessary in order for a mesa to grow taller in the <0001> (c-axis vertical) direction while maintaining 4H stacking sequence [1]. However, even amongst mesas containing the screw dislocation step source necessary for vertical c-axis growth, we have observed striking differences in the height and faceting that evolve during prolonged homoepitaxial growths. This paper summarizes Atomic Force Microscopy (AFM), Electron Channeling Contrast Imaging (ECCI), Scanning Electron Microscopy (SEM), and optical microscopy observations of this phenomenon. These observations support our initially proposed model [2] that the observed large variation (for mesas where 3C-SiC nucleation has not occurred) is related to the lateral positioning of a screw dislocation step source within each etched mesa. When the screw dislocation step source is located close enough to the developing edge/sidewall facet of a mesa, the c-axis growth rate and facet angle are affected by the resulting interaction. In particular, the intersection (or near intersection) of the inward-sloping mesa sidewall facet with the screw dislocation appears to impede the rate at which the spiral provides new steps required for c-axis growth. Also, the inward slope of the sidewall facet during growth (relative to other sidewalls of the same mesa not near the screw dislocation) seems to be impeded by the screw dislocation. In contrast, mesas whose screw dislocations are centrally located grow vertically, but inward sloping sidewall facets shrink the area of the top (0001) growth surface almost to the point of vanishing.

Exceptionally large migration length of carbon and topographically-facilitated self-limiting molecular beam epitaxial growth of graphene on hexagonal boron nitride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plaut, Annette S.; Wurstbauer, Ulrich; Wang, Sheng

We demonstrate growth of single-layer graphene (SLG) on hexagonal boron nitride (h-BN) by molecular beam epitaxy (MBE), only limited in area by the finite size of the h-BN flakes. Using atomic force microscopy and micro-Raman spectroscopy, we show that for growth over a wide range of temperatures (500 °C – 1000 °C) the deposited carbon atoms spill off the edge of the h-BN flakes. We attribute this spillage to the very high mobility of the carbon atoms on the BN basal plane, consistent with van der Waals MBE. The h-BN flakes vary in size from 30 μm to 100 μm,more » thus demonstrating that the migration length of carbon atoms on h-BN is greater than 100 μm. When sufficient carbon is supplied to compensate for this loss, which is largely due to this fast migration of the carbon atoms to and off the edges of the h-BN flake, we find that the best growth temperature for MBE SLG on h-BN is ~950 °C. Self-limiting graphene growth appears to be facilitated by topographic h-BN surface features: We have thereby grown MBE self-limited SLG on an h-BN ridge. This opens up future avenues for precisely tailored fabrication of nano- and hetero-structures on pre-patterned h-BN surfaces for device applications.« less

Step edge influence on barrier height and contact area in vertical heterojunctions between epitaxial graphene and n-type 4H-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tadjer, M. J., E-mail: marko.tadjer.ctr@nrl.navy.mil; Nyakiti, L. O.; Robinson, Z.

2014-02-17

Vertical rectifying contacts of epitaxial graphene grown by Si sublimation on the Si-face of 4H-SiC epilayers were investigated. Forward bias preferential conduction through the step edges was correlated by linear current density normalization. This phenomenon was observed on samples with 2.7–5.8 monolayers of epitaxial graphene as determined by X-ray photoelectron spectroscopy. A modified Richardson plot was implemented to extract the barrier height (0.81 eV at 290 K, 0.99 eV at 30 K) and the electrically dominant SiC step length of a Ti/Al contact overlapping a known region of approximately 0.52 μm wide SiC terraces.

Sigma-phase packing of icosahedral clusters in 780-atom tetragonal crystals of Cr5Ni3Si2 and V15Ni10Si that by twinning achieve 8-fold rotational point-group symmetry

PubMed Central

Pauling, Linus

1988-01-01

A 780-atom primitive tetragonal unit with edges 27.3, 27.3, and 12.6 Å is assigned to rapidly solidified Cu5Ni3Si2 and V15Ni10Si by analysis of electron diffraction photographs with the assumption that the crystals contain icosahedral clusters. There are thirty 26-atom clusters at the sigma-phase positions. Apparent 8-fold symmetry results from 45° twinning on the basal plane. PMID:16593915

Sigma-phase packing of icosahedral clusters in 780-atom tetragonal crystals of Cr(5)Ni(3)Si(2) and V(15)Ni(10)Si that by twinning achieve 8-fold rotational point-group symmetry.

PubMed

Pauling, L

1988-04-01

A 780-atom primitive tetragonal unit with edges 27.3, 27.3, and 12.6 A is assigned to rapidly solidified Cu(5)Ni(3)Si(2) and V(15)Ni(10)Si by analysis of electron diffraction photographs with the assumption that the crystals contain icosahedral clusters. There are thirty 26-atom clusters at the sigma-phase positions. Apparent 8-fold symmetry results from 45 degrees twinning on the basal plane.

Quantum physics: Interactions propel a magnetic dance

NASA Astrophysics Data System (ADS)

Leblanc, Lindsay J.

2017-06-01

A combination of leading-edge techniques has enabled interaction-induced magnetic motion to be observed for pairs of ultracold atoms -- a breakthrough in the development of models of complex quantum behaviour. See Letter p.519

Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images.

PubMed

Yothers, Mitchell P; Browder, Aaron E; Bumm, Lloyd A

2017-01-01

We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform. Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional real-space image analyses are now possible with these corrected images. Using graphite(0001) as a model system, we show lattice fitting to the corrected image, averaged unit cell images, and symmetry-averaged unit cell images. Statistical analysis of the distribution of the image features around their best-fit lattice sites measures the aggregate noise in the image, which can be expressed as feature confidence ellipsoids.

Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images

NASA Astrophysics Data System (ADS)

Yothers, Mitchell P.; Browder, Aaron E.; Bumm, Lloyd A.

2017-01-01

We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform. Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional real-space image analyses are now possible with these corrected images. Using graphite(0001) as a model system, we show lattice fitting to the corrected image, averaged unit cell images, and symmetry-averaged unit cell images. Statistical analysis of the distribution of the image features around their best-fit lattice sites measures the aggregate noise in the image, which can be expressed as feature confidence ellipsoids.

Defect mediated van der Waals epitaxy of hexagonal boron nitride on graphene

NASA Astrophysics Data System (ADS)

Heilmann, M.; Bashouti, M.; Riechert, H.; Lopes, J. M. J.

2018-04-01

Van der Waals heterostructures comprising of hexagonal boron nitride and graphene are promising building blocks for novel two-dimensional devices such as atomically thin transistors or capacitors. However, demonstrators of those devices have been so far mostly fabricated by mechanical assembly, a non-scalable and time-consuming method, where transfer processes can contaminate the surfaces. Here, we investigate a direct growth process for the fabrication of insulating hexagonal boron nitride on high quality epitaxial graphene using plasma assisted molecular beam epitaxy. Samples were grown at varying temperatures and times and studied using atomic force microscopy, revealing a growth process limited by desorption at high temperatures. Nucleation was mostly commencing from morphological defects in epitaxial graphene, such as step edges or wrinkles. Raman spectroscopy combined with x-ray photoelectron measurements confirm the formation of hexagonal boron nitride and prove the resilience of graphene against the nitrogen plasma used during the growth process. The electrical properties and defects in the heterostructures were studied with high lateral resolution by tunneling current and Kelvin probe force measurements. This correlated approach revealed a nucleation apart from morphological defects in epitaxial graphene, which is mediated by point defects. The presented results help understanding the nucleation and growth behavior during van der Waals epitaxy of 2D materials, and point out a route for a scalable production of van der Waals heterostructures.

Atomic-scale imaging of the dissolution of NaCl islands by water at low temperature

NASA Astrophysics Data System (ADS)

Peng, Jinbo; Guo, Jing; Ma, Runze; Meng, Xiangzhi; Jiang, Ying

2017-03-01

The dissolution of sodium chloride (NaCl) in water is a frequently encountered process in our daily lives. While the NaCl dissolution process in liquid water has been extensively studied, whether and how the dissolution occurs below the freezing point is still not clear. Using a low-temperature scanning tunneling microscope (STM), here we were able to directly visualize the dissolution of Au-supported NaCl (0 0 1) bilayer islands by water at atomic level. We found that the single water molecule on the STM tip can assist the extraction of single Na+ from the NaCl surface even at 5 K, while leaving the Cl- intact. When covered with a full water monolayer, the NaCl islands started to dissolve from the step edges and also showed evidence of dissolution inside the terraces as the temperature was raised up to 145 K. At 155 K, the water molecules completely desorbed from the surface, which was accompanied with the decomposition and restructuring of the bilayer NaCl islands. Those results suggest that the dissolution of NaCl may occur well below the freezing point at the ice/NaCl interfaces and is mainly driven by the interaction between the water molecules and the Na+, which is in clear contrast with the NaCl dissolution in liquid water.

Atomic Scale Study on Growth and Heteroepitaxy of ZnO Monolayer on Graphene.

PubMed

Hong, Hyo-Ki; Jo, Junhyeon; Hwang, Daeyeon; Lee, Jongyeong; Kim, Na Yeon; Son, Seungwoo; Kim, Jung Hwa; Jin, Mi-Jin; Jun, Young Chul; Erni, Rolf; Kwak, Sang Kyu; Yoo, Jung-Woo; Lee, Zonghoon

2017-01-11

Atomically thin semiconducting oxide on graphene carries a unique combination of wide band gap, high charge carrier mobility, and optical transparency, which can be widely applied for optoelectronics. However, study on the epitaxial formation and properties of oxide monolayer on graphene remains unexplored due to hydrophobic graphene surface and limits of conventional bulk deposition technique. Here, we report atomic scale study of heteroepitaxial growth and relationship of a single-atom-thick ZnO layer on graphene using atomic layer deposition. We demonstrate atom-by-atom growth of zinc and oxygen at the preferential zigzag edge of a ZnO monolayer on graphene through in situ observation. We experimentally determine that the thinnest ZnO monolayer has a wide band gap (up to 4.0 eV), due to quantum confinement and graphene-like structure, and high optical transparency. This study can lead to a new class of atomically thin two-dimensional heterostructures of semiconducting oxides formed by highly controlled epitaxial growth.

Excitation and relaxation of metastable atomic states in an active medium of a repetitively pulsed copper vapour laser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bokhan, P A; Zakrevskii, D E; Lavrukhin, M A

2016-02-28

The influence of a pre-pulse population of copper atom metastable states and their sub-population at a current pulse edge on the copper vapour laser pulse energy is studied under optimal temperature conditions. Experiments have been performed with active elements of a commercial laser having an internal diameter of a discharge channel of 14 and 20 mm. It is found that at a pulse repetition frequency of 12 – 14 kHz, corresponding to a maximal output power, the reduction of the energy due to a residual population of metastable states is by an order of magnitude less than due to theirmore » sub-population at a current pulse edge. The modelling based on the experimental results obtained has shown that in the case of an active element with an internal diameter of 14 mm, a decrease in the pulse leading edge from ∼25 ns to 0.6 ns does not reduce the laser pulse energy up to the repetition frequency of ∼50 kHz at an average output power of 70 W m{sup -1} and efficiency of ∼11%. (lasers)« less

Surface hydrogenation regulated wrinkling and torque capability of hydrogenated graphene annulus under circular shearing.

PubMed

Li, Yinfeng; Liu, Silin; Datta, Dibakar; Li, Zhonghua

2015-11-12

Wrinkles as intrinsic topological feature have been expected to affect the electrical and mechanical properties of atomically thin graphene. Molecular dynamics simulations are adopted to investigate the wrinkling characteristics in hydrogenated graphene annulus under circular shearing at the inner edge. The amplitude of wrinkles induced by in-plane rotation around the inner edge is sensitive to hydrogenation, and increases quadratically with hydrogen coverage. The effect of hydrogenation on mechanical properties is investigated by calculating the torque capability of annular graphene with varying hydrogen coverage and inner radius. Hydrogenation-enhanced wrinkles cause the aggregation of carbon atoms towards the inner edge and contribute to the critical torque strength of annulus. Based on detailed stress distribution contours, a shear-to-tension conversion mechanism is proposed for the contribution of wrinkles on torque capacity. As a result, the graphane annulus anomalously has similar torque capacity to pristine graphene annulus. The competition between hydrogenation caused bond strength deterioration and wrinkling induced local stress state conversion leads to a U-shaped evolution of torque strength relative to the increase of hydrogen coverage from 0 to 100%. Such hydrogenation tailored topological and mechanical characteristics provides an innovative mean to develop novel graphene-based devices.

Combination of first-principles molecular dynamics and XANES simulations for LiCoO2-electrolyte interfacial reactions in a lithium-ion battery

NASA Astrophysics Data System (ADS)

Tamura, Tomoyuki; Kohyama, Masanori; Ogata, Shuji

2017-07-01

We performed a first-principles molecular dynamics (FPMD) simulation of the interfacial reactions between a LiCoO2 electrode and a liquid ethylene carbonate (EC) electrolyte. For configurations during the FPMD simulation, we also performed first-principles Co K-edge x-ray absorption near-edge structure (XANES) simulations, which can properly reproduce the bulk and surface spectra of LiCoO2. We observed strong absorption of an EC molecule on the LiCoO2 {110} surface, involving ring opening of the molecule, bond formation between oxygen atoms in the molecule and surface Co ions, and emission of one surface Li ion, while all the surface Co ions remain Co3 +. The surface Co ions having the bond with an oxygen atom in the molecule showed remarkable changes in simulated K-edge spectra which are similar to those of the in situ observation under electrolyte soaking [D. Takamatsu et al., Angew. Chem., Int. Ed. 51, 11597 (2012), 10.1002/anie.201203910]. Thus, the local environmental changes of surface Co ions due to the reactions with an EC molecule can explain the experimental spectrum changes.

System related testing and analysis of FRECOPA

NASA Technical Reports Server (NTRS)

Durin, Christian

1992-01-01

Results from the French Cooperative Payload (FRECOPA) system analysis are presented. It was one of the numerous experiments which were flown on the Long Duration Exposure Facility (LDEF) satellite. In our flight configuration (LEO orbit, trailing edge), the environment was a better vacuum than the leading edge, with many thermal cycles (32000) and a large amount of UV radiation (11100 equivalent sun hours). Also, the satellite was mainly bombarded by micro-particles. It saw a low atomic flux and minor doses of protons and electrons.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al(6)CuLi(3), the C-phase Al(37)Cu(3)Li(21)Mg(3), and GaMg(2)Zn(3).

PubMed

Pauling, L

1988-06-01

Single-grain precession x-ray diffraction photographs of Al(6)CuLi(3) have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 A, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the beta-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al(37)Cu(3)Li(21)Mg(3), and to GaMg(2)Zn(3). A theory of icosahedral quasicrystals and amorphous metals is described.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al6CuLi3, the C-phase Al37Cu3Li21Mg3, and GaMg2Zn3

PubMed Central

Pauling, Linus

1988-01-01

Single-grain precession x-ray diffraction photographs of Al6CuLi3 have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 Å, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the β-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al37Cu3Li21Mg3, and to GaMg2Zn3. A theory of icosahedral quasicrystals and amorphous metals is described. PMID:16593929

The edge complex: implicit memory for figure assignment in shape perception.

PubMed

Peterson, Mary A; Enns, James T

2005-05-01

Viewing a stepped edge is likely to prompt the perceptual assignment of one side of the edge as figure. This study demonstrates that even a single brief glance at a novel edge gives rise to an implicit memory regarding which side was seen as figure; this edge complex enters into the figure assignment process the next time the edge is encountered, both speeding same-different judgments when the figural side is repeated and slowing these judgments when the new figural side is identical to the former ground side (Experiments 1A and 1B). These results were obtained even when the facing direction of the repeated edge was mirror reversed (Experiment 2). This study shows that implicit measures can reveal the effects of past experience on figure assignment, following a single prior exposure to a novel shape, and supports a competitive model of figure assignment in which past experience serves as one of many figural cues.

Ultrasound image edge detection based on a novel multiplicative gradient and Canny operator.

PubMed

Zheng, Yinfei; Zhou, Yali; Zhou, Hao; Gong, Xiaohong

2015-07-01

To achieve the fast and accurate segmentation of ultrasound image, a novel edge detection method for speckle noised ultrasound images was proposed, which was based on the traditional Canny and a novel multiplicative gradient operator. The proposed technique combines a new multiplicative gradient operator of non-Newtonian type with the traditional Canny operator to generate the initial edge map, which is subsequently optimized by the following edge tracing step. To verify the proposed method, we compared it with several other edge detection methods that had good robustness to noise, with experiments on the simulated and in vivo medical ultrasound image. Experimental results showed that the proposed algorithm has higher speed for real-time processing, and the edge detection accuracy could be 75% or more. Thus, the proposed method is very suitable for fast and accurate edge detection of medical ultrasound images. © The Author(s) 2014.

Nature of water and hydrogen reactions on transition metal surfaces studied by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Tatarkhanov, Mouslim Magomedovich

Scanning Tunneling Microscopy (STM) has already been established as a tool for the investigation of simple reaction mechanisms. In this work I present results of two parallel studies using STM: first, hydrogen on Ru(0001) surface and second, water on Ru(0001) and Pd(111). In both studies initial stages of adsorption up to saturation monolayer coverage were investigated by variable temperature scanning tunneling microscopy (VT STM). The first step of the hydrogen adsorption study was the identification and characterization of the various coverage structures on clean Ru(0001). Hydrogen was found to adsorb dissociatively forming ( 3x3 )R30°, 3 domains of (2x1), (2x2)-3H and (1x1) for increasing coverages of theta=0.3 ML, 0.5 ML, 0.75 ML and 0.1 ML respectively. Some of these structures were observed to coexist at intermediate coverage values. In addition effects of impurities such as oxygen and carbon on hydrogen adsorption has been discussed. Next, near saturation coverage the interesting mechanism of how H 2 dissociates and binds to the surface of Ru(0001) has been observed. We found that the H2 dissociation takes place only on Ru sites where the metal atom is not bound to any H atom. Such active sites are formed when at least 3 H-vacancies aggregate by thermal diffusion. Sites formed by single H-vacancies (i.e. unoccupied Ru sites) or pairs of adjoining vacancies were found to be unreactive toward H2. H-vacancies were observed as single entities diffusing on the surface at 50 K and able to form transient triangular shaped aggregations where H2 molecules dissociated. It was found that the diffusion and aggregation of the H-vacancies is essential in creation of active sites where dissociative adsorption of hydrogen occurs. The first step of water studies was the initial stages of growth of water on the hexagonal surfaces of Pd(111) and Ru(0001) in the temperature range between 40 K and 130 K. In addition, DFT calculations and STM image simulations were used to validate the models. Below 130 K water dissociation does not occur at any appreciable rate and only molecular films are formed. At these temperatures the kinetics of water growth leads to structures where the molecules bind to the metal substrate through the O-lone pair while making 3 H-bonds with neighboring molecules and form clusters of hexagonal units with a honeycomb structure. This bonding geometry imposes limitations to the size of the clusters, with unsaturated H-bonds confined to the cluster periphery. It is found that growth proceeds by attachement of water molecules to the edge of the clusters by H-bonds. These molecules bind only weakly to the metal substrate and can hop around the edges. Comparison of DFT and STM image calculations with experiments shows that on Pd the edge-attached molecules form two different structures, a metastable one where the molecule is elevated by 2.7 A with respect to the cluster molecules, and another where they are elevated by only 0.4 A. On Ru only the less elevated (0.4 A higher) edge-attached molecules are observed. In next final step, water structures on Ru(0001) were studied at temperatures above 140K. STM findings were backed by x-ray absorption spectroscopy. Additional DFT calculations and STM simulations provided validation of proposed models. It was found that while undissociated water layers are metastable below 140 K, heating above this temperature produces drastic transformations whereby a fraction of the water molecules partially dissociate and form mixed H 2O-OH structures. XPS and XAS revealed the presence of hydroxyl groups with their O-H bond essentiallymostly parallel to the surface. STM images show that the mixed H2O-OH structures consist of long narrow stripes aligned with the three crystallographic directions perpendicular to the close-packed atomic rows of the Ru(0001) substrate. The internal structure of the stripes is a honeycomb network of H-bonded water and hydroxyl species. We found that the metastable low temperature molecular phase can also be converted to a mixed H2O-OH phase through excitation by the tunneling electrons when their energy is 0.5 eV or higher above the Fermi level. Structural models based on the STM images were used for Density Functional Theory optimizations of the stripes geometry. The optimized geometry was then utilized to calculate STM images for comparison with the experiment.

Strength of Rectangular Flat Plates Under Edge Compression

NASA Technical Reports Server (NTRS)

Schuman, Louis; Back, Goldie

1931-01-01

Flat rectangular plates of duralumin, stainless iron, monel metal, and nickel were tested under loads applied at two opposite edges and acting in the plane of the plate. The edges parallel to the direction of loading were supported in V grooves. The plates were all 24 inches long and varied in width from 4 to 24 inches by steps of 4 inches, and in thickness from 0.015 to 0.095 inch by steps of approximately 0.015 inch. There were also a few 1, 2, 3, and 6 inch wide specimens. The loads were applied in the testing machine at the center of a bar which rested along the top of the plate. Load was applied until the plate failed to take any more load. The tests show that the loads carried by the plates generally reached a maximum for the 8 or 12 inch width and that there was relatively small drop in load for the greater widths. Deflection and set measurement perpendicular to the plane of the plate were taken and the form of the buckle determined. The number of buckles were found to correspond in general to that predicted by the theory of buckling of a plate uniformly loaded at two opposite edges and simply supported at the edges.

Redox-dependent spatially resolved electrochemistry at graphene and graphite step edges.

PubMed

Güell, Aleix G; Cuharuc, Anatolii S; Kim, Yang-Rae; Zhang, Guohui; Tan, Sze-yin; Ebejer, Neil; Unwin, Patrick R

2015-04-28

The electrochemical (EC) behavior of mechanically exfoliated graphene and highly oriented pyrolytic graphite (HOPG) is studied at high spatial resolution in aqueous solutions using Ru(NH3)6(3+/2+) as a redox probe whose standard potential sits close to the intrinsic Fermi level of graphene and graphite. When scanning electrochemical cell microscopy (SECCM) data are coupled with that from complementary techniques (AFM, micro-Raman) applied to the same sample area, different time-dependent EC activity between the basal planes and step edges is revealed. In contrast, other redox couples (ferrocene derivatives) whose potential is further removed from the intrinsic Fermi level of graphene and graphite show uniform and high activity (close to diffusion-control). Macroscopic voltammetric measurements in different environments reveal that the time-dependent behavior after HOPG cleavage, peculiar to Ru(NH3)6(3+/2+), is not associated particularly with any surface contaminants but is reasonably attributed to the spontaneous delamination of the HOPG with time to create partially coupled graphene layers, further supported by conductive AFM measurements. This process has a major impact on the density of states of graphene and graphite edges, particularly at the intrinsic Fermi level to which Ru(NH3)6(3+/2+) is most sensitive. Through the use of an improved voltammetric mode of SECCM, we produce movies of potential-resolved and spatially resolved HOPG activity, revealing how enhanced activity at step edges is a subtle effect for Ru(NH3)6(3+/2+). These latter studies allow us to propose a microscopic model to interpret the EC response of graphene (basal plane and edges) and aged HOPG considering the nontrivial electronic band structure.

A note on Kirchhoff index

NASA Astrophysics Data System (ADS)

Zhou, Bo; Trinajstić, Nenad

2008-03-01

We report lower bounds for the Kirchhoff index of a connected (molecular) graph in terms of its structural parameters such as the number of vertices (atoms), the number of edges (bonds), maximum vertex degree (valency), connectivity and chromatic number.

Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments

NASA Astrophysics Data System (ADS)

Gaudin, J.; Fourment, C.; Cho, B. I.; Engelhorn, K.; Galtier, E.; Harmand, M.; Leguay, P. M.; Lee, H. J.; Nagler, B.; Nakatsutsumi, M.; Ozkan, C.; Störmer, M.; Toleikis, S.; Tschentscher, Th; Heimann, P. A.; Dorchies, F.

2014-04-01

The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called ``molecular movie'' within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level of the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes.

Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments

PubMed Central

Gaudin, J.; Fourment, C.; Cho, B. I.; Engelhorn, K.; Galtier, E.; Harmand, M.; Leguay, P. M.; Lee, H. J.; Nagler, B.; Nakatsutsumi, M.; Ozkan, C.; Störmer, M.; Toleikis, S.; Tschentscher, Th; Heimann, P. A.; Dorchies, F.

2014-01-01

The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called “molecular movie” within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level of the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes. PMID:24740172

First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections.

PubMed

Mizoguchi, Teruyasu; Matsunaga, Katsuyuki; Tochigi, Eita; Ikuhara, Yuichi

2012-01-01

Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO₂(111) heterointerface and an Al₂O₃ stacking fault on the {1100} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO₂ interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al₂O₃ stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated. Copyright © 2011 Elsevier Ltd. All rights reserved.

Theoretical study on electronic properties of MoS{sub 2} antidot lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Li; Chen, Guangde; Ye, Honggang, E-mail: hgye@mail.xjtu.edu.cn

2014-09-21

Motivated by the state of the art method for etching hexagonal array holes in molybdenum disulfide (MoS{sub 2}), the electronic properties of MoS{sub 2} antidot lattices (MoS{sub 2}ALs) with zigzag edge were studied with first-principles calculations. Monolayer MoS{sub 2}ALs are semiconducting and the band gaps converge to constant values as the supercell area increases, which can be attributed to the edge effect. Multilayer MoS{sub 2}ALs and chemical adsorbed MoS{sub 2}ALs by F atoms show metallic behavior, while the structure adsorbed with H atoms remains to be semiconducting with a tiny bandgap. Our results show that forming periodically repeating structures inmore » MoS{sub 2} can develop a promising technique for engineering nano materials and offer new opportunities for designing MoS{sub 2}-based nanoscale electronic devices and chemical sensors.« less

Multi-functional spintronic devices based on boron- or aluminum-doped silicene nanoribbons

NASA Astrophysics Data System (ADS)

Liu, Y. S.; Dong, Y. J.; Zhang, J.; Yu, H. L.; Feng, J. F.; Yang, X. F.

2018-03-01

Zigzag silicene nanoribbons (ZSiNRs) in the ferromagnetic edge ordering have a metallic behavior, which limits their applications in spintronics. Here a robustly half-metallic property is achieved by the boron substitution doping at the edge of ZSiNRs. When the impurity atom is replaced by the aluminum atom, the doped ZSiNRs possess a spin semiconducting property. Its band gap is suppressed with the increase of ribbon’s width, and a pure thermal spin current is achieved by modulating ribbon’s width. Moreover, a negative differential thermoelectric resistance in the thermal charge current appears as the temperature gradient increases, which originates from the fact that the spin-up and spin-down thermal charge currents have diverse increasing rates at different temperature gradient regions. Our results put forward a promising route to design multi-functional spintronic devices which may be applied in future low-power-consumption technologies.

Magnetic Binary Silicide Nanostructures.

PubMed

Goldfarb, Ilan; Cesura, Federico; Dascalu, Matan

2018-05-02

In spite of numerous advantageous properties of silicides, magnetic properties are not among them. Here, the magnetic properties of epitaxial binary silicide nanostructures are discussed. The vast majority of binary transition-metal silicides lack ferromagnetic order in their bulk-size crystals. Silicides based on rare-earth metals are usually weak ferromagnets or antiferromagnets, yet both groups tend to exhibit increased magnetic ordering in low-dimensional nanostructures, in particular at low temperatures. The origin of this surprising phenomenon lies in undercoordinated atoms at the nanostructure extremities, such as 2D (surfaces/interfaces), 1D (edges), and 0D (corners) boundaries. Uncompensated superspins of edge atoms increase the nanostructure magnetic shape anisotropy to the extent where it prevails over its magnetocrystalline counterpart, thus providing a plausible route toward the design of a magnetic response from nanostructure arrays in Si-based devices, such as bit-patterned magnetic recording media and spin injectors. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

PubMed

Besley, Nicholas A

2016-10-11

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments

DOE PAGES

Gaudin, J.; Fourment, C.; Cho, B. I.; ...

2014-04-17

The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called “molecular movie” within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level ofmore » the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes.« less