Stereo-selective binding of chlorobenzene on Si(111)-7×7

NASA Astrophysics Data System (ADS)

Cao, Y.; Deng, J. F.; Xu, G. Q.

2000-03-01

The adsorption and binding of chlorobenzene (C6H5Cl) on clean and D-modified Si(111)-7×7 surfaces have been investigated using high resolution electron energy loss spectroscopy (HREELS) and thermal desorption spectroscopy (TDS). On a clean surface, both chemisorbed and physisorbed C6H5Cl are observed at an adsorption temperature of 110 K. The HREEL spectra show direct evidence for the presence of both sp2 and sp3 carbon atoms in chemisorbed C6H5Cl molecules on Si(111)-7×7. Upon D-modification, the chemisorption of C6H5Cl decreases rapidly with increasing D-coverage (θD). At θD=1/3 ML, only physisorbed chlorobenzene is detected, which strongly suggests the involvement of rest-atoms in the chemisorption of C6H5Cl. Combined with the scanning tunneling microscopy (STM) results by Chen et al. [Surf. Sci. 340, 224 (1995)] showing the participation of adatoms in the binding, we propose that the 2,5-carbon atoms in C6H5Cl are stereo-selectively di-σ bonded to a pair of adjacent adatom and rest-atom on the Si(111)-7×7 surface, yielding a 2,5-chlorocyclohexadienelike surface adduct.

Structure and superconductivity in the ternary silicide CaAlSi

NASA Astrophysics Data System (ADS)

Ma, Rong; Huang, Gui-Qin; Liu, Mei

2007-06-01

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.

Improved interface and electrical properties of atomic layer deposited Al2O3/4H-SiC

NASA Astrophysics Data System (ADS)

Suvanam, Sethu Saveda; Usman, Muhammed; Martin, David; Yazdi, Milad. G.; Linnarsson, Margareta; Tempez, Agnès; Götelid, Mats; Hallén, Anders

2018-03-01

In this paper we demonstrate a process optimization of atomic layer deposited Al2O3 on 4H-SiC resulting in an improved interface and electrical properties. For this purpose the samples have been treated with two pre deposition surface cleaning processes, namely CP1 and CP2. The former is a typical surface cleaning procedure used in SiC processing while the latter have an additional weak RCA1 cleaning step. In addition to the cleaning and deposition, the effects of post dielectric annealing (PDA) at various temperatures in N2O ambient have been investigated. Analyses by scanning electron microscopy show the presence of structural defects on the Al2O3 surface after annealing at 500 and 800 °C. These defects disappear after annealing at 1100 °C, possibly due to densification of the Al2O3 film. Interface analyses have been performed using X-ray photoelectron spectroscopy (XPS) and time-of-flight medium energy ion scattering (ToF MEIS). Both these measurements show the formation of an interfacial SiOx (0 < x < 2) layer for both the CP1 and CP2, displaying an increased thickness for higher temperatures. Furthermore, the quality of the sub-oxide interfacial layer was found to depend on the pre deposition cleaning. In conclusion, an improved interface with better electrical properties is shown for the CP2 sample annealed at 1100 °C, resulting in lower oxide charges, strongly reduced flatband voltage and leakage current, as well as higher breakdown voltage.

Atomic hydrogen cleaning of EUV multilayer optics

NASA Astrophysics Data System (ADS)

Graham, Samuel, Jr.; Steinhaus, Charles A.; Clift, W. Miles; Klebanoff, Leonard E.; Bajt, Sasa

2003-06-01

Recent studies have been conducted to investigate the use of atomic hydrogen as an in-situ contamination removal method for EUV optics. In these experiments, a commercial source was used to produce atomic hydrogen by thermal dissociation of molecular hydrogen using a hot filament. Samples for these experiments consisted of silicon wafers coated with sputtered carbon, Mo/Si optics with EUV-induced carbon, and bare Si-capped and Ru-B4C-capped Mo/Si optics. Samples were exposed to an atomic hydrogen source at a distance of 200 - 500 mm downstream and angles between 0-90° with respect to the source. Carbon removal rates and optic oxidation rates were measured using Auger electron spectroscopy depth profiling. In addition, at-wavelength peak reflectance (13.4 nm) was measured using the EUV reflectometer at the Advanced Light Source. Data from these experiments show carbon removal rates up to 20 Ê/hr for sputtered carbon and 40 Ê/hr for EUV deposited carbon at a distance of 200 mm downstream. The cleaning rate was also observed to be a strong function of distance and angular position. Experiments have also shown that the carbon etch rate can be increased by a factor of 4 by channeling atomic hydrogen through quartz tubes in order to direct the atomic hydrogen to the optic surface. Atomic hydrogen exposures of bare optic samples show a small risk in reflectivity degradation after extended periods. Extended exposures (up to 20 hours) of bare Si-capped Mo/Si optics show a 1.2% loss (absolute) in reflectivity while the Ru-B4C-capped Mo/Si optics show a loss on the order of 0.5%. In order to investigate the source of this reflectivity degradation, optic samples were exposed to atomic deuterium and analyzed using low energy ion scattering direct recoil spectroscopy to determine any reactions of the hydrogen with the multilayer stack. Overall, the results show that the risk of over-etching with atomic hydrogen is much less than previous studies using RF discharge cleaning while providing cleaning rates suitable for EUV lithography operations.

Atomic hydrogen cleaning of EUV multilayer optics

NASA Astrophysics Data System (ADS)

Graham, Samuel, Jr.; Steinhaus, Charles A.; Clift, W. Miles; Klebanoff, Leonard E.; Bajt, Sasa

2003-06-01

Recent studies have been conducted to investigate the use of atomic hydrogen as an in-situ contamination removal method for EUV optics. In these experiments, a commercial source was used to produce atomic hydrogen by thermal dissociation of molecular hydrogen using a hot filament. Samples for these experiments consisted of silicon wafers coated with sputtered carbon, Mo/Si optics with EUV-induced carbon, and bare Si-capped and Ru-B4C-capped Mo/Si optics. Samples were exposed to an atomic hydrogen source at a distance of 200 - 500 mm downstream and angles between 0-90° with respect to the source. Carbon removal rates and optic oxidation rates were measured using Auger electron spectroscopy depth profiling. In addition, at-wavelength peak reflectance (13.4 nm) was measured using the EUV reflectometer at the Advanced Light Source. Data from these experiments show carbon removal rates up to 20 Å/hr for sputtered carbon and 40 Å/hr for EUV deposited carbon at a distance of 200 mm downstream. The cleaning rate was also observed to be a strong function of distance and angular position. Experiments have also shown that the carbon etch rate can be increased by a factor of 4 by channeling atomic hydrogen through quartz tubes in order to direct the atomic hydrogen to the optic surface. Atomic hydrogen exposures of bare optic samples show a small risk in reflectivity degradation after extended periods. Extended exposures (up to 20 hours) of bare Si-capped Mo/Si optics show a 1.2% loss (absolute) in reflectivity while the Ru-B4C-capped Mo/Si optics show a loss on the order of 0.5%. In order to investigate the source of this reflectivity degradation, optic samples were exposed to atomic deuterium and analyzed using low energy ion scattering direct recoil spectroscopy to determine any reactions of the hydrogen with the multilayer stack. Overall, the results show that the risk of over-etching with atomic hydrogen is much less than previous studies using RF discharge cleaning while providing cleaning rates suitable for EUV lithography operations.

Multi-technology Investigation of the Atomic Structure of Calcium Silicate Hydrates

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

Geng, Guoqing; Kilcoyne, David A.; Benmore, Chris J.

2015-01-01

In this study, synthetic C-S-H samples were investigated to reveal the feature at atomic scale. Rietveld refinement was applied to high resolution X-ray scattering data, yielding the lattice constants of the pseudocrystal structure, as well as the crystallinity along three axes. Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra was collected at calcium L3,2-edge. Evolution of calcium coordination symmetry were studied by investigating spectra characteristics. Pair Distribution Function (PDF) study yields the statistics of atom pair distribution. Coordination number of Ca and Si were obtained by integrating Radial distribution function. Atomic model based on dimeric structure were discussed and comparedmore » with experimental data. Synthetic C-S-H samples with increasing Ca/Si ratio exhibit pseudo-crystal structure, resembling Dreierketten configuration similar to natural tobermorite structure. Along c-axis, the repeated structure could not survives two layers in case of low Ca/Si ratio (0.70, 1.05). But in high Ca/Si ratio (1.42) case, the crystallinity along c-axis is much bigger. The coordination number of Ca decreases with increasing Ca/Si ratio. Octahedrally coordinated Ca are observed in sample with Ca/Si ratio of 1.42. Various dimeric models are compared with experimental data. In case of Ca/Si ratio of 1.42, SiO4 tetrahedron chain needs to be shortened in linkage, most probably by substituting bridging SiO4 tetrahedron with CaO6 octahedron. These octahedrons in interlayer space act like pins to join two adjacent layer structures together. The crystallinity is thus increased along c-axis, and average coordination number is therefore reduced. In case of Ca/Si 1.05, crystallinity is low along c-axis since, indicating that not too many Ca ions exist in interlayer space to hold two layers together. Instead, negative charge of end oxygen could be balanced by proton. Ca/Si 0.70 has long tetrahedron chain linkage within layer while the linkage between adjacent layers are not strong, resulting in low crystallinity along c-axis. Neither Ca/Si ratio 0.70 nor 1.42 sample contains any Ca in octahedral symmetry, as indicated by the weak crystal field splitting of NEXAFS spectra.« less

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

Kerimova, T. G., E-mail: taira-kerimova@mail.ru; Abdullaev, N. A.; Mamedova, I. A.

The Raman spectra of CdGa{sub 2}S{sub 4x}Se{sub 4(1-x)} alloys (x = 0.1, 0.2, Horizontal-Ellipsis 0.9) are studied. Both the singlemode and double-mode behavior of optical phonons are observed in CdGa{sub 2}S{sub 4x}Se{sub 4(1-x)} alloys. The observed optical mode at 138 cm{sup -1} is independent of the composition. It seems likely that this mode is the 'breathing mode' and is caused by atomic motion in the anion sublattice relative to vacancies. It is shown that the high-frequency modes of symmetry B{sub 1}(LO, TO) and B{sub 2}(LO, TO) are caused by the in-phase motion of atoms in the anion sublattice along themore » tetragonal axis c relative to trivalent Ga atoms. The doubly degenerate symmetry modes E{sub 1}(LO, TO) and E{sub 2}(LO, TO) are caused by the in-phase motion of atoms in the anion sublattice relative to trivalent Ga atoms of the cation sublattice in the xy plane (dipole 2Ga-4C), where C is S, Se. The optical symmetry modes B{sub 3}(LO, TO) and B{sub 4}(LO, TO) are associated with the motion of atoms in the anion sublattice relative to Cd atoms along the tetragonal axis c. The doubly degenerate modes E{sub 3}(LO, TO) and E{sub 4}(LO, TO) are associated with the motion of atoms in the anion sublattice relative to Cd atoms (dipole Cd-4C). The low-frequency modes B{sub 5}(LO, TO) and E{sub 5}(LO, TO) are the analogs of acoustic phonons at the edge of the Brillouin zone of sphalerite.« less

The origin of the superstructure in Bi2Sr2CaCu2O(8+delta) as revealed by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Kirk, M. D.; Nogami, J.; Baski, A. A.; Mitzi, D. B.; Kapitulnik, A.

1988-12-01

Real-space images with atomic resolution of the BiO plane of Bi2Sr2CaCu2O(8+delta) were obtained with a scanning tunneling microscope. Single-crystal samples were cleaved and imaged under ultrahigh vacuum conditions at room temperature. The images clearly show the one-dimensional incommensurate superstructure along the b-axis that is common to this phase. High-resolution images show the position of the Bi atoms, revelaing the structural nature of the superlattice. A missing row of Bi atoms occurs either every nine or ten atomic sites in both 110-line directions, accounting for the measured incommensurate periodicity of the superstructure. A model is proposed that includes missing rows of atoms, as well as displacements of the atomic positions along both the a- and c-axis directions.

The Origin of the Superstructure in Bi2Sr2CaCu2O8+dgr as Revealed by Scanning Tunneling Microscopy.

PubMed

Kirk, M D; Nogami, J; Baski, A A; Mitzi, D B; Kapitulnik, A; Geballe, T H; Quate, C F

1988-12-23

Real-space images with atomic resolution of the BiO plane of Bi(2)Sr(2)CaCu(2)O(8+delta) were obtained with a scanning tunneling microscope. Single-crystal samples were cleaved and imaged under ultrahigh vacuum conditions at room temperature. The images clearly show the one-dimensional incommensurate superstructure along the b-axis that is common to this phase. High-resolution images show the position of the Bi atoms, revealing the structural nature of the superlattice. A missing row of Bi atoms occurs either every nine or ten atomic sites in both (110) directions, accounting for the measured incommensurate periodicity of the superstructure. A model is proposed that includes missing rows of atoms, as well as displacements of the atomic positions along both the a- and c-axis directions.

N-(2-Allyl-4-chloro-2H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide hemi-hydrate.

PubMed

Chicha, Hakima; Kouakou, Assoman; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen

2013-01-01

The fused five- and six-membered rings in the title compound, C17H16ClN3O3S·0.5H2O, are practically coplanar, with the maximum deviation from the mean plane being 0.057 (3) Å for the C atom bound to the exocyclic N atom. The indazole system makes a dihedral angle of 66.18 (12)° with the plane through the benzene ring, and it is nearly perpendicular to the allyl group, as indicated by the N-N-C-C torsion angle of 79.2 (3)°. In the crystal, the water mol-ecule, lying on a twofold axis, forms O-H⋯N and accepts N-H⋯O hydrogen bonds. Additional C-H⋯O hydrogen bonds contribute to the formation of a chain along the b-axis direction.

The influence of surface preparation on low temperature HfO{sub 2} ALD on InGaAs (001) and (110) surfaces

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

Kent, Tyler; Edmonds, Mary; Kummel, Andrew C.

2015-10-28

Current logic devices rely on 3D architectures, such as the tri-gate field effect transistor (finFET), which utilize the (001) and (110) crystal faces simultaneously thus requiring passivation methods for the (110) face in order to ensure a pristine 3D surface prior to further processing. Scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), and correlated electrical measurement on MOSCAPs were utilized to compare the effects of a previously developed in situ pre-atomic layer deposition (ALD) surface clean on the InGaAs (001) and (110) surfaces. Ex situ wet cleans are very effective on the (001) surface but not the (110) surface. Capacitancemore » voltage indicated the (001) surface with no buffered oxide etch had a higher C{sub max} hypothesized to be a result of poor nucleation of HfO{sub 2} on the native oxide. An in situ pre-ALD surface clean employing both atomic H and trimethylaluminum (TMA) pre-pulsing, developed by Chobpattana et al. and Carter et al. for the (001) surface, was demonstrated to be effective on the (110) surface for producing low D{sub it} high C{sub ox} MOSCAPs. Including TMA in the pre-ALD surface clean resulted in reduction of the magnitude of the interface state capacitance. The XPS studies show the role of atomic H pre-pulsing is to remove both carbon and oxygen while STM shows the role of TMA pre-pulsing is to eliminate H induced etching. Devices fabricated at 120 °C and 300 °C were compared.« less

SnTe microcrystals: Surface cleaning of a topological crystalline insulator

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

Saghir, M., E-mail: M.Saghir@warwick.ac.uk, E-mail: G.Balakrishnan@warwick.ac.uk; Walker, M.; McConville, C. F.

Investigating nanometer and micron sized materials thought to exhibit topological surface properties that can present a challenge, as clean surfaces are a pre-requisite for band structure measurements when using nano-ARPES or laser-ARPES in ultra-high vacuum. This issue is exacerbated when dealing with nanometer or micron sized materials, which have been prepared ex-situ and so have been exposed to atmosphere. We present the findings of an XPS study where various cleaning methods have been employed to reduce the surface contamination and preserve the surface quality for surface sensitive measurements. Microcrystals of the topological crystalline insulator SnTe were grown ex-situ and transferredmore » into ultra high vacuum (UHV) before being treated with either atomic hydrogen, argon sputtering, annealing, or a combination of treatments. The samples were also characterised using the scanning electron microscopy, both before and after treatment. It was found that atomic hydrogen cleaning with an anneal cycle (200 °C) gave the best clean surface results.« less

Catena-poly[[bis(1H-benzotriazole-kappaN3)cobalt(II)]-di-mu-tricyanomethanido-kappa2N:N'] and catena-poly[[bis(3,5-dimethyl-1H-pyrazole-kappaN2)manganese(II)]-di-mu-tricyanomethanido-kappa2N:N'].

PubMed

Shao, Ze-Huai; Luo, Jun; Cai, Rui-Fang; Zhou, Xi-Geng; Weng, Lin-Hong; Chen, Zhen-Xia

2004-06-01

Two new one-dimensional coordination polymers, viz. the title compounds, [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)](n), (I), and [Mn[C(CN)(3)](2)(C(5)H(8)N(2))(2)](n), (II), have been synthesized and characterized by X-ray diffraction. Both complexes consist of linear chains with double 1,5-tricyanomethanide bridges between neighbouring divalent metal ions. The Co and Mn atoms are located on centres of inversion. In (I), the coordination environment of the Co(II) atom is that of an elongated octahedron. The Co(II) atom is coordinated in the equatorial plane by four nitrile N atoms of four bridging tricyanomethanide ions, with Co-N distances of 2.106 (2) and 2.110 (2) A, and in the apical positions by two N atoms from the benzotriazole ligands, with a Co-N distance of 2.149 (2) A. The [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)] units form infinite chains extending along the a axis. These chains are crosslinked via a hydrogen bond between the uncoordinated nitrile N atom of a tricyanomethanide anion and the H atom on the uncoordinated N atom of a benzotriazole ligand from an adjacent chain, thus forming a three-dimensional network structure. In (II), the Mn(II) atom also adopts a slightly distorted octahedral geometry, with four nitrile N atoms of tricyanomethanide ligands [Mn-N = 2.226 (2) and 2.227 (2) A] in equatorial positions and two N atoms of the monodentate 3,5-dimethylpyrazole ligands [Mn-N = 2.231 (2) A] in the axial sites. In (II), one-dimensional polymeric chains extending along the b axis are formed, with tricyanomethanide anions acting as bidentate bridging ligands. A hydrogen bond between the uncoordinated nitrile N atom of the tricyanomethanide ligand and the H atom on the uncoordinated N atom of a 3,5-dimethylpyrazole group from a neighbouring chain links the molecule into a two-dimensional layered structure.

A two-dimensional organic–inorganic hybrid compound, poly[(ethylenediamine)tri-μ-oxido-oxidocopper(II)molybdenum(VI)

PubMed Central

Gun, Ozgul; VanDerveer, Don; Emirdag-Eanes, Mehtap

2008-01-01

A new organic–inorganic two-dimensional hybrid compound, [CuMoO4(C2H8N2)], has been hydro­thermally synthesized at 443 K. The unit cell contains layers composed of CuN2O4 octa­hedra and MoO4 tetra­hedra. Corner-sharing MoO4 and CuN2O4 polyhedra form CuMoO4 bimetallic sites that are joined together through O atoms, forming an edge-sharing Cu2Mo2O4 chain along the c axis. The one-dimensional chains are further linked through bridging O atoms that join the Cu and Mo atoms into respective chains along the b axis, thus establishing layers in the bc plane. The ethyl­enediamine ligand is coordinated to the Cu atom through its two N atoms and is oriented perpendicularly to the two-dimensional –Cu—O—Mo– layers. The average distance between adjacent layers, as calculated by consideration of the closest and furthest distances between two layers, is 8.7 Å. The oxidation states of the Mo and Cu atoms of VI and II, respectively, were confirmed by bond-valence sum calculations. PMID:21200997

Stability and electronic spectra of C76N2 isomers

PubMed Central

Teng, Qi-wen; Wu, Shi

2005-01-01

Study of geometries of 16 possible isomers for C76N2 based on C78(C 2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-C76N2 where two nitrogen atoms substitute two apexes C(25) and C(78) near the shortest X axis and Y axis formed by two hexagons and a pentagon. Electronic structures and spectra of C76N2 were investigated. The reason for the red-shift for absorptions of C76N2 compared with that of C78(C 2v) is discussed. PMID:15909352

cis-Dichloridobis­(5,5′-dimethyl-2,2′-bipyridine)­manganese(II) 2.5-hydrate

PubMed Central

Lopes, Lívia Batista; Corrêa, Charlane Cimini; Diniz, Renata

2011-01-01

The metal site in the title compound [MnCl2(C12H12N2)2]·2.5H2O has a distorted octa­hedral geometry, coordinated by four N atoms of two 5,5′-dimethyl-2,2′-dipyridine ligands and two Cl atoms. Two and a half water molecules of hydration per complex unit are observed in the crystal structure. The compounds extend along the c axis with O—H⋯Cl, O—H⋯O, C—H⋯Cl and C—H⋯O hydrogen bonds and π–π inter­actions [centroid-centroid distance = 3.70 (2) Å] contributing substanti­ally to the crystal packing. The Mn and one of the water O atoms, the latter being half-occupied, are located on special positions, in this case a rotation axis of order 2. PMID:21836893

Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires

NASA Astrophysics Data System (ADS)

Çakır, D.; Gülseren, O.

2011-08-01

In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H2, and O2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave pseudopotential method based on density functional theory. The stability, energetics, mechanical, and electronic properties of the clean and contaminated Au, Ag, and Cu nanowires have been presented. We have observed that the interaction of H, C, or O atoms with the monatomic chains are much stronger than the one of H2 or O2 molecules. The atomic impurities can easily be incorporated into these nanowires; they form stable and strong bonds with these one-dimensional structures when they are inserted in or placed close to the nanowires. Moreover, the metal-atomic impurity bond is much stronger than the metal-metal bond. Upon elongation, the nanowires contaminated with atomic impurities usually break from the remote metal-metal bond. We have observed both metallic and semiconducting contaminated nanowires depending on the type of impurity, whereas all clean monatomic chains of Au, Cu, and Ag exhibit metallic behavior. Our findings indicate that the stability and the electronic properties of these monatomic chains can be tuned by using appropriate molecular or atomic additives.

The two-dimensional tunnel structures of K3Sb5O14 and K2Sb4O11

NASA Technical Reports Server (NTRS)

Hong, H. Y.-P.

1974-01-01

The structures of K3Sb5O14 and K2Sb4O11 have been solved by the single-crystal X-ray direct method and the heavy-atom method, respectively. The structure of K3Sb5O14 is orthorhombic, with space group Pbam and cell parameters a = 24.247 (4), b = 7.157 (2), c = 7.334 (2) A, Z = 4. The structure of K2Sb4O11 is monoclinic, with space group C2/m and cell parameters a = 19.473 (4), b = 7.542 (1), c = 7.198 (1) A, beta = 94.82 (2) deg, Z = 4. A full-matrix least-squares refinement gave R = 0.072 and R = 0.067, respectively. In both structures, oxygen atoms form an octahedron around each Sb atom and an irregular polyhedron around each K atom. By sharing corners and edges, the octahedra form a skeleton network having intersecting b-axis and c-axis tunnels. The K(+) ions, which have more than ten oxygen near neighbors, are located in these tunnels. Evidence for K(+)-ion transport within and between tunnels comes from ion exchange of the alkali ions in molten salts and anisotropic temperature factors that are anomalously large in the direction of the tunnels.

(N-Benzyl-N-isopropyl-dithio-carbamato)chloridodiphenyl-tin(IV).

PubMed

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R T

2010-08-11

The Sn(IV) atom in the title organotin dithio-carbamate, [Sn(C(6)H(5))(2)(C(11)H(14)NS(2))Cl], is penta-coordinated by an asymmetrically coordinating dithio-carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C(2)ClS(2) donor set defines a coordination geometry inter-mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra-molecular C-H⋯Cl and C-H⋯S contacts precludes the Cl and S atoms from forming significant inter-molecular contacts. The presence of C-H⋯π contacts leads to the formation of supra-molecular arrays that stack along the b axis.

Charge-screening role of c -axis atomic displacements in YBa 2 Cu 3 O 6 + x and related superconductors

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

Božin, E. S.; Huq, A.; Shen, Bing

2016-02-01

The importance of charge reservoir layers for supplying holes to the CuO 2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers. We address this issue in the case of YBa 2 Cu 3 O 6 + x , where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this modelmore » to the temperature-dependent shifts of ions along the c axis, we infer a charge transfer of 5–10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c -axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. This line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi 2 Sr 2 CaCu 2 O 8 + δ .« less

Charge-screening role of c-axis atomic displacements in YBa 2Cu 3O 6+x and related superconductors

DOE PAGES

E. S. Bozin; Huq, A.; Shen, Bing; ...

2016-02-29

The importance of charge reservoir layers for supplying holes to the CuO 2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers. We address this issue in the case of YBa 2Cu 3O 6+x, where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts ofmore » ions along the c axis, we infer a charge transfer of 5-10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c-axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. Furthermore, this line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi 2Sr 2CaCu 2O 8+δ.« less

Epitaxial growth of a mono-crystalline metastable AuIn layer at the Au/InP(001) interface

NASA Astrophysics Data System (ADS)

Renda, M.; Morita, K.

1990-01-01

Thermal annealing of a gold layer deposited on the InP(001)-p(2×4) surface has been studied in-situ by means of LEED, AES and RBS techniques and by post analysis of RBS-channeling and glancing incidence X-ray diffraction. A clean LEED pattern of p(2×2) spots was observed for the specimen annealed for 10 min at 300°C. The composition ratio of Au/In in the epitaxial compound layer was found to be 49/51 by RBS and several at% of P was also detected by post sputter-AES analysis. It was also found that the epitaxial layer shows a clear channeling dip for an incident ion beam which is aligned along the <001> axis of InP substrate. The glancing incidence X-ray diffraction analysis indicates diffraction peaks from the pseudo-orthorombic phase of AuIn. From these experimental results, it is concluded that the epitaxial Au-compound layer is a mono-crystalline metastable phase of AuIn, of which every three atomic rows of Au or In in the [110] direction would be situated on every four atomic rows in the [010] direction of the In(001) face of the InP crystal.

Cleaning at the Edge of Science: NASA's Genesis Mission

NASA Technical Reports Server (NTRS)

Stansbery, Eileen K.; Biesinger, Paul H.

2000-01-01

As part of NASA's continuing exploration of the origins of our solar system, the California Institute of Technology, Jet Propulsion Laboratory, Lockheed Martin Astronautics, Los Alamos National Laboratory, and the Johnson Space Center are working together to develop the Genesis mission to return solar matter for analysis in terrestrial laboratories. These samples will be used to define a baseline for the chemical and isotopic composition of the solar nebula. Deviations from the baseline resulted as the solar system evolved; thus, providing a tracer for materials incorporated into meteorites, comets and planetary bodies. These differences represent "fossil residues" that provide invaluable insight into how the solar nebula evolved to form the planets. We cannot collect a sample of the Sun as we would for a planet; fortunately, solar material comes to us in the form of the solar wind. Ultrapure materials will be exposed at the Earth-Sun L1, outside the Earth's magnetic influence, where solar wind nuclei will be captured for 2 years before returning to Earth in January 2001. The key challenge to obtaining a good sample of solar wind, uncontaminated by terrestrial atoms, is a clean collection surface in a clean sample canister and clean facilities with which to handle the samples for allocation and future reference. The Johnson Space Center QSQ is responsible for contamination control for the mission, for ensuring the cleanliness of collection surfaces and providing a clean environment for their subsequent handling. The level of cleanliness required is high; at the time of analysis (after sample return), the surface contamination by C, N, O must each be less than 10(exp 15) atoms per centimeter squared and for elements other than C, N, O, the number of atoms per centimeter squared of each surface contaminant shall not exceed the estimated solar wind fluence of the species (varies by element between U at approx. 10 (exp 4) atoms per centimeter squared to Fe, Si, Mg, and Ne at approx. 10(exp 12), atoms per centimeter squared). Typical spacecraft assembly is done in class 10,000 cleanrooms. The final cleaning and reintegration of the Genesis payload canister as well as all sample material handling will be done within a class 10 cleanroom using Dryden suits to protect the collector materials from any human debris. Each component is unique, no standard size, shape, material, or precleaning history. We are developing new final cleaning techniques utilizing ultra-pure water to minimize molecular residues on the hardware components.

Clean to dirty limit and T c suppression in NdFeAsO0.7F0.3 studied by H c2 analysis

NASA Astrophysics Data System (ADS)

Pallecchi, I.; Tarantini, C.; Shen, Y.; Singh, R. K.; Newman, N.; Cheng, P.; Jia, Y.; Wen, H.-H.; Putti, M.

2018-07-01

In this work, we investigate the temperature dependence of the upper critical field, dH c2/dT, in an increasingly disordered NdFeAsO0.7F0.3 (NdFeAs(O,F)) single crystal that has been progressively irradiated up to a 5.25 × 1016 cm- 2 total α-particle dose. For the H∣∣ab-plane, dH c2/dT does not vary remarkably with irradiation, while for the H∣∣c-axis it increases sharply after the first irradiation of 3.60 × 1015 cm-2 and then more gradually with further irradiation doses. Focusing on the H∣∣c-axis, we develop a phenomenological analysis of the H c2 slope which allows us to inspect the crossover from the clean to the dirty regime. From the H c2 slope normalized to the critical temperature and to its clean limit value, we extract the ratio of the coherence length ξ BCS to the mean free path {\\ell } and we find that when T c is reduced by a factor of four from its pristine value, ξ BCS/{\\ell } becomes as large as ˜7 and {\\ell } reaches values of ˜1.8 nm, indicating that NdFeAs(O,F) is well into the dirty regime. Our analysis of the H c2 slope also allows us to compare the pair-breaking effectiveness of scattering in different superconductors, showing similarity between unconventional NdFeAs(O,F) and moderate-T c phonon-mediated devices, such as MgB2 and A15 compounds, but much a stronger difference with YBa2Cu3O7-δ . This work thus shows that dH c2/dT is a reliable parameter, providing an alternative to residual resistivity, for investigating the pair-breaking mechanism induced by impurity scattering in superconductors.

N-(2-Allyl-4-chloro-2H-indazol-5-yl)-4-meth­oxy­benzene­sulfonamide hemi­hydrate

PubMed Central

Chicha, Hakima; Kouakou, Assoman; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen

2013-01-01

The fused five- and six-membered rings in the title compound, C17H16ClN3O3S·0.5H2O, are practically coplanar, with the maximum deviation from the mean plane being 0.057 (3) Å for the C atom bound to the exocyclic N atom. The indazole system makes a dihedral angle of 66.18 (12)° with the plane through the benzene ring, and it is nearly perpendicular to the allyl group, as indicated by the N—N—C—C torsion angle of 79.2 (3)°. In the crystal, the water mol­ecule, lying on a twofold axis, forms O—H⋯N and accepts N—H⋯O hydrogen bonds. Additional C—H⋯O hydrogen bonds contribute to the formation of a chain along the b-axis direction. PMID:24109418

Automated Reflectance Measurement System Designed and Fabricated to Determine the Limits of Atomic Oxygen Treatment of Art Through Contrast Optimization

NASA Technical Reports Server (NTRS)

Sechkar, Edward A.; Stueber, Thomas J.; Rutledge, Sharon K.

2000-01-01

Atomic oxygen generated in ground-based research facilities has been used to not only test erosion of candidate spacecraft materials but as a noncontact technique for removing organic deposits from the surfaces of artwork. NASA has patented the use of atomic oxygen to remove carbon-based soot contamination from fire-damaged artwork. The process of cleaning soot-damaged paintings with atomic oxygen requires exposures for variable lengths of time, dependent on the condition of a painting. Care must be exercised while cleaning to prevent the removal of pigment. The cleaning process must be stopped as soon as visual inspection or surface reflectance measurements indicate that cleaning is complete. Both techniques rely on optical comparisons of known bright locations against known dark locations on the artwork being cleaned. Difficulties arise with these techniques when either a known bright or dark location cannot be determined readily. Furthermore, dark locations will lighten with excessive exposure to atomic oxygen. Therefore, an automated test instrument to quantitatively characterize cleaning progression was designed and developed at the NASA Glenn Research Center at Lewis Field to determine when atomic oxygen cleaning is complete.

Thermodynamics of dilute 3He-4He solid solutions with hcp structure

NASA Astrophysics Data System (ADS)

Chishko, K. A.

2018-02-01

To interpret the anomalies in heat capacity CV(T) and temperature-dependent pressure P(T) of solid hexagonal close-packed (hcp) 4He we exploit the model of hcp crystalline polytype with specific lattice degrees of freedom and describe the thermodynamics of impurity-free 4He solid as superposition of phononic and polytypic contributions. The hcp-based polytype is a stack of 2D basal atomic monolayers on triangular lattice packed with arbitrary long (up to infinity) spatial period along the hexagonal c axis perpendicular to the basal planes. It is a crystal with perfect ordering along the layers, but without microscopic translational symmetry in perpendicular direction (which remains, nevertheless, the rotational crystallographic axis of third order, so that the polytype can be considered as semidisordered system). Each atom of the hcp polytype has twelve crystallographic neighbors in both first and second coordination spheres at any arbitrary packing order. It is shown that the crystal of such structure behaves as anisotropic elastic medium with specific dispersion law of phonon excitations along c axis. The free energy and the heat capacity consist of two terms: one of them is a normal contribution [with CV(T) ˜ T3] from phonon excitations in an anisotropic lattice of hexagonal symmetry, and another term (an "excessive" heat) is a contribution resulted by packing entropy from quasi-one-dimensional system of 2D basal planes on triangular lattice stacked randomly along c axis without braking the closest pack between neighboring atomic layers. The excessive part of the free energy has been treated within 1D quasi-Ising (lattice gas) model using the transfer matrix approach. This model makes us possible to interpret successfully the thermodynamic anomaly (heat capacity peak in hcp 4He) observed experimentally.

Structural characterization of bulk GaN crystals grown under high hydrostatic pressure

NASA Astrophysics Data System (ADS)

Liliental-Weber, Zuzanna; Kisielowski, C.; Ruvimov, S.; Chen, Y.; Washburn, J.; Grzegory, I.; Bockowski, M.; Jun, J.; Porowski, S.

1996-09-01

This paper describes TEM characterization of bulk GaN crystals grown at 1500-1800Kin the form of plates from a solution of atomic nitrogen in liquid gallium under high nitrogen pressure (up to 20 kbars). The x-ray rocking curves for these crystals were in the range of 20-30 arc-sec. The plate thickness along the c axis was about 100 times smaller than the nonpolar growth directions. A substantial difference in material quality was observed on the opposite sides of the plates normal to the c direction. On one side the surface was atomically flat, while on the other side the surface was rough, with pyramidal features up to 100 nm high. The polarity of the crystals was determined using convergent-beam electron diffraction. The results showed that, regarding the long bond between Ga and N along the c-axis, Ga atoms were found to be closer to the flat side of the crystal, while N atoms were found to be closer to the rough side. Near the rough side, within 1/10 to 1/4 of the plate thickness, there was a high density of planar defects (stacking faults and dislocation loops decorated by Ga/void precipitates). A model explaining the defect formation is proposed.

Charge-screening role of c -axis atomic displacements in YBa 2 Cu 3 O 6 + x and related superconductors

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

Božin, E. S.; Huq, A.; Shen, Bing

2016-02-01

The importance of charge reservoir layers for supplying holes to the CuO2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers.We address this issue in the case of YBa2Cu3O6+x , where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts of ions along the cmore » axis, we infer a charge transfer of 5–10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c-axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. This line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi2Sr2CaCu2O8+δ .« less

Crystal structure of [(2R,3R,4S)-3,4-bis(acet-yloxy)-5-iodo-3,4-di-hydro-2H-pyran-2-yl]methyl acetate.

PubMed

Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A; Shamim, Anwar; Tiekink, Edward R T

2015-01-01

In the title compound, C12H15IO7, the 3,4-di-hydro-2H-pyran ring is in a distorted half-boat conformation with the atom bearing the acet-yloxy group adjacent to the C atom bearing the methyl-acetate group lying 0.633 (6) Å above the plane of the remaining ring atoms (r.m.s. deviation = 0.0907 Å). In the crystal, mol-ecules are linked into a supra-molecular chain along the a axis through two C-H⋯O inter-actions to the same acceptor carbonyl O atom; these chains pack with no specific inter-molecular inter-actions between them.

Effect of adatom deposition on surface magnetism and exchange coupling parameter in (0001) SmCo{sub 5} slabs

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

Selva Chandrasekaran, S.; Murugan, P., E-mail: murugan@cecri.res.in; Saravanan, P.

2015-04-07

First principles calculations are performed on 3d-transition metal atom deposited (0001) surface of SmCo{sub 5} to understand the magnetic properties and the improvement of Curie temperature (T{sub c}). Various atomic sites are examined to identify the energetically feasible adsorption of adatom and it is found that the void site of Co-rich (0001) SmCo{sub 5} surface is the most favourable one to deposit. The surface magnetic moments of various adatom deposited SmCo{sub 5} surfaces are larger than the clean surface except for Cu and Zn. Eventually, the surface exchange coupling of clean and adatom deposited surface is found to increase formore » Mn, Fe, Co, Ni, and Cu deposited surfaces and this improvement results in the increase in T{sub c} of SmCo{sub 5} slab.« less

Molecular dynamics simulations of quinoline in the liquid phase.

PubMed

Soetens, Jean-Christophe; Ahmad, Norariza; Adnan, Rohana; Millot, Claude

2012-05-17

Molecular dynamics simulations of liquid quinoline have been performed at experimental densities corresponding to the temperature range 276-320 K. The intermolecular potential is a simple effective two-body potential between rigid molecules having 17 atomic Lennard-Jones and electrostatic Coulomb interaction sites. The vaporization enthalpy is overestimated by 8-9% with respect to the experimental value. The translational diffusion coefficient exhibits a small non-Arrhenius behavior with a change in temperatures near 290 and 303 K. The rotational diffusion tensor is rotated around the z axis perpendicular to the molecular plane by an angle of 4-6° with respect to the frame of reference defined by the principal axes of inertia. The rotational diffusion tensor presents a significant anisotropy with D(rot,y)/D(rot,x) ≃ 0.6-0.5 and D(rot,z)/D(rot,x) ≃ 1.6-1.3 between 276 and 320 K when the x axis is defined as the long molecular axis and the y axis is situated nearly along the central C-C bond. The rotational diffusion coefficients, the reorientational correlation times of the C-H vectors, and the T1(13)C NMR relaxation times present a non-Arrhenius break around 288-290 K in agreement with several experimental results. In addition, a non-Arrhenius break can also be observed at 303 K for these properties. It has been found that the structure evolves smoothly in the studied temperature range. Center of mass-center of mass and atom-atom radial distribution functions show a monotonous evolution with temperature. Various types of first-neighbor dimers have been defined, and their population analysis has revealed a continuous monotonous evolution with temperature. Thus, the non-Arrhenius behavior observed for translational and rotational diffusion is correlated with the monotonous evolution of the population of first-neighbor dimers at a microscopic level and not with a sharp structural transition.

Bis(N-ethyl-N-methyl-dithio-carbamato-κS,S')diphenyl-tin(IV).

PubMed

Muthalib, Amirah Faizah; Baba, Ibrahim; Ng, Seik Weng

2010-03-03

The dithio-carbamate anions in the title compound, [Sn(C(6)H(5))(2)(C(4)H(8)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis.

Bis(N-isopropyl-N-methyl-dithio-carbamato-κS,S')diphenyl-tin(IV).

PubMed

Muthalib, Amirah Faizah; Baba, Ibrahim; Farina, Yang; Ng, Seik Weng

2010-03-03

The dithio-carbamate anions in the title compound, [Sn(C(6)H(5))(2)(C(5)H(10)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis.

(N-Benzyl-N-isopropyl­dithio­carbamato)chloridodiphenyl­tin(IV)

PubMed Central

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R. T.

2010-01-01

The SnIV atom in the title organotin dithio­carbamate, [Sn(C6H5)2(C11H14NS2)Cl], is penta-coordinated by an asymmetrically coordinating dithio­carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C2ClS2 donor set defines a coordination geometry inter­mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra­molecular C–H⋯Cl and C–H⋯S contacts precludes the Cl and S atoms from forming significant inter­molecular contacts. The presence of C–H⋯π contacts leads to the formation of supra­molecular arrays that stack along the b axis. PMID:21588504

Methyl 4-amino-3-methyl­benzoate

PubMed Central

Li, Xiang; Yuan, Lian-Shan; Wang, Dan; Liu, Shan; Yao, Cheng

2008-01-01

In the mol­ecule of the title compound, C9H11NO2, the methyl C and amino N atoms bonded to the benzene ring lie in the ring plane. Intra­molecular C—H⋯O hydrogen bonding results in the formation of a five-membered planar ring, which is oriented at a dihedral angle of 2.73 (3)° with respect to the benzene ring, so they are nearly coplanar. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains elongated along the c axis and stacked along the b axis. PMID:21202370

Reactions of Atmospheric Species with Clean and H, C, and O Implanted Species

DTIC Science & Technology

1989-07-27

energy shifts of the XFS core level spectra. Atomic concentration measurements were used to estimate the surface compositions. These results are...of the target surface, desorption of adsorbate atoms by hyperthermal physical/chemical interaction, and accumulation of a high surface concentration ...8217chemrical interactiosn, and accumulation of a high surface concentration of the pruijettile spCies. Vi1 film depsistion t-hcse studies investigate the

Ultrafast, 2 min synthesis of monolayer-protected gold nanoclusters (d < 2 nm)

NASA Astrophysics Data System (ADS)

Martin, Matthew N.; Li, Dawei; Dass, Amala; Eah, Sang-Kee

2012-06-01

An ultrafast synthesis method is presented for hexanethiolate-coated gold nanoclusters (d < 2 nm, <250 atoms per nanocluster), which takes only 2 min and can be easily reproduced. With two immiscible solvents, gold nanoclusters are separated from the reaction byproducts fast and easily without any need for post-synthesis cleaning.An ultrafast synthesis method is presented for hexanethiolate-coated gold nanoclusters (d < 2 nm, <250 atoms per nanocluster), which takes only 2 min and can be easily reproduced. With two immiscible solvents, gold nanoclusters are separated from the reaction byproducts fast and easily without any need for post-synthesis cleaning. Electronic supplementary information (ESI) available: Experimental details of gold nanocluster synthesis and mass-spectrometry. See DOI: 10.1039/c2nr30890h

Study of the specific features of single-crystal boron microstructure

NASA Astrophysics Data System (ADS)

Blagov, A. E.; Vasil'ev, A. L.; Dmitriev, V. P.; Ivanova, A. G.; Kulikov, A. G.; Marchenkov, N. V.; Popov, P. A.; Presnyakov, M. Yu.; Prosekov, P. A.; Pisarevskii, Yu. V.; Targonskii, A. V.; Chernaya, T. S.; Chernyshov, D. Yu.

2017-09-01

A complex study of the structure of β-boron single crystal grown by the floating-zone method, with sizes significantly exceeding the analogs known in the literature, has been performed. The study includes X-ray diffraction analysis and X-ray diffractometry (measurement of pole figures and rocking curves), performed on both laboratory and synchrotron sources; atomic-resolution scanning transmission electron microscopy with spherical aberration correction; and energy-dispersive microanalysis. X-ray diffraction analysis using synchrotron radiation has been used to refine the β-boron structure and find impurity Si atoms. The relative variations in the unit-cell parameters a and c for the crystal bulk are found to be δ a/ a ≈ 0.4 and δ c/ c ≈ 0.1%. X-ray diffractometry has revealed that the single-crystal growth axis coincides with the [2\\bar 2013] crystallographic axis and makes an angle of 21.12° with the [0001] threefold axis. Electron microscopy data have confirmed that the sample under study is a β-boron crystal, which may contain 0.3-0.4 at % Si as an impurity. Planar defects (stacking faults and dislocations) are found. The results of additional measurements of the temperature dependence of the thermal conductivity of the crystal in the range of 50-300 K are indicative of its high structural quality.

Crystal structure of poly[N,N-diethyl-2-hy-droxy-ethan-1-aminium [μ3-cyanido-κ(3) C:C:N-di-μ-cyanido-κ(4) C:N-dicuprate(I)

PubMed

Corfield, Peter W R; Cleary, Emma; Michalski, Joseph F

2016-07-01

In the title compound, {(C6H16NO)[Cu2(CN)3]} n , the cyanide groups link the Cu(I) atoms into an open three-dimensional anionic network, with the mol-ecular formula Cu2(CN)3 (-). One Cu(I) atom is tetra-hedrally bound to four CN groups, and the other Cu(I) atom is bonded to three CN groups in an approximate trigonal-planar coordination. The tetra-hedrally coordinated Cu(I) atoms are linked into centrosymmetric dimers by the C atoms of two end-on bridging CN groups which bring the Cu(I) atoms into close contact at 2.5171 (7) Å. Two of the cyanide groups bonded to the Cu(I) atoms with trigonal-planar surrounding link the dimeric units into columns along the a axis, and the third links the columns together to form the network. The N,N-di-ethyl-ethano-lamine mol-ecules used in the synthesis have become protonated at the N atoms and are situated in cavities in the network, providing charge neutrality, with no covalent inter-actions between the cations and the anionic network.

First-principles calculation of the polarization-dependent force driving the Eg mode in bismuth under optical excitation.

NASA Astrophysics Data System (ADS)

Murray, Eamonn; Fahy, Stephen

2014-03-01

Using first principles electronic structure methods, we calculate the induced force on the Eg (zone centre transverse optical) phonon mode in bismuth immediately after absorption of polarized light. When radiation with polarization perpendicular to the c-axis is absorbed in bismuth, the distribution of excited electrons and holes breaks the three-fold rotational symmetry and leads to a net force on the atoms in the direction perpendicular to the axis. We calculate the initial excited electronic distribution as a function of photon energy and polarization and find the resulting transverse and longitudinal forces experienced by the atoms. Using the measured, temperature-dependent rate of decay of the transverse force[2], we predict the approximate amplitude of induced atomic motion in the Eg mode as a function of temperature and optical fluence. This work is supported by Science Foundation Ireland and a Marie Curie International Incoming Fellowship.

Atomic-scale analysis of cation ordering in reduced calcium titanate.

PubMed

Li, Luying; Hu, Xiaokang; Jiang, Fan; Jing, Wenkui; Guo, Cong; Jia, Shuangfeng; Gao, Yihua; Wang, Jianbo

2017-11-03

The phenomenon of cation ordering is closely related to certain physical properties of complex oxides, which necessitates the search of underlying structure-property relationship at atomic resolution. Here we study the superlattices within reduced calcium titanate single crystal micro-pillars, which are unexpected from the originally proposed atomic model. Bright and dark contrasts at alternating Ti double layers perpendicular to b axis are clearly observed, but show no signs in corresponding image simulations based on the proposed atomic model. The multi-dimensional chemical analyses at atomic resolution reveal periodic lower Ti concentrations at alternating Ti double layers perpendicular to b axis. The following in-situ heating experiment shows no phase transition at the reported T c and temperature independence of the superlattices. The dimerization of the Ti-Ti bonds at neighboring double rutile-type chains within Ti puckered sheets are directly observed, which is found to be not disturbed by the cation ordering at alternating Ti double layers. The characterization of cation ordering of complex oxides from chemical and structural point of view at atomic resolution, and its reaction to temperature variations are important for further understanding their basic physical properties and exploiting potential applications.

Poly[(μ5-3,5-dinitro­benzoato)rubidium

PubMed Central

Miao, Yanqing; Zhang, Xiaoqing; Liu, Chunye

2011-01-01

The asymmetric unit of the title compound, [Rb(C7H3N2O6)]n, comprises an Rb cation and a 3,5-dinitro­benzoate anion. The Rb cation is eight-coordinated by O atoms from five 3,5-dinitro­benzoate anions. On the other hand, each 3,5-dinitro­benzoate anion links five Rb cations with the carboxyl­ate groups as μ3-bridging. The metal atom is firstly linked by the carboxyl­ate groups into a chain along the c-axis direction, which is further linked by bonds between the Rb and nitro O atoms, giving a three-dimensional framework. PMID:21836829

catena-Poly[[bis­[4-(dimethyl­amino)­pyridine-κN 1]cobalt(II)]-di-μ-azido-κ4 N 1:N 3

PubMed Central

Guenifa, Fatiha; Zeghouan, Ouahida; Hadjadj, Nasreddine; Bendjeddou, Lamia; Merazig, Hocine

2013-01-01

The title layered polymer, [Co(N3)2(C7H10N2)2]n, contains CoII, azide and 4-(dimethyl­amino)­pyridine (4-DMAP) species with site symmetries m2m, 2 and m, respectively. The Co2+ ion adopts an octa­hedral coordination geometry in which four N atoms from azide ligands lie in the equatorial plane and two 4-DMAP N atoms occupy the axial positions. The CoII atoms are connected by two bridging azide ligands, resulting in a chain parallel to the c axis. PMID:23476514

Nature of adsorption on TiC(111) investigated with density-functional calculations

NASA Astrophysics Data System (ADS)

Ruberto, Carlo; Lundqvist, Bengt I.

2007-06-01

Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for full O(1×1) monolayer on TiC(111), as well as for bulk TiC and for the clean TiC(111) and (001) surfaces. Detailed results concerning atomic structures, energetics, and electronic structures are presented. For the bulk and the clean surfaces, previous results are confirmed. In addition, detailed results are given on the presence of C-C bonds in the bulk and at the surface, as well as on the presence of a Ti-based surface resonance (TiSR) at the Fermi level and of C-based surface resonances (CSR’s) in the lower part of the surface upper valence band. For the adsorption, adsorption energies Eads and relaxed geometries are presented, showing great variations characterized by pyramid-shaped Eads trends within each period. An extraordinarily strong chemisorption is found for the O atom, 8.8eV /adatom. On the basis of the calculated electronic structures, a concerted-coupling model for the chemisorption is proposed, in which two different types of adatom-substrate interactions work together to provide the obtained strong chemisorption: (i) adatom-TiSR and (ii) adatom-CSR’s. This model is used to successfully describe the essential features of the calculated Eads trends. The fundamental nature of this model, based on the Newns-Anderson model, should make it apt for general application to transition-metal carbides and nitrides and for predictive purposes in technological applications, such as cutting-tool multilayer coatings and MAX phases.

Theoretical Studies of the Structure and the Dynamics on Clean and Chemisorbed Metal Surfaces

NASA Astrophysics Data System (ADS)

Yang, Liqiu

Molecular dynamics (MD) and lattice dynamics (LD) techniques are employed to investigate several phenomena related to the structure and vibrations at metal surfaces. The MD simulations are performed with the many-body interaction potentials obtained using the Embedded-Atom Method (EAM). As specific examples, we present the results for Ag(100) at 300 K and Cu(100) at 150 K, 300 K, and 600 K. The calculated frequencies and polarizations of all surface modes and resonances at the high-symmetry points in the two-dimensional Brillouin zone are in good agreement with available data, as well as, existing lattice dynamics results with force constants obtained from first-principles calculations. Our calculated surface relaxation is also in reasonable agreement with the data. We also test a much simpler lattice dynamics model with nearest neighbor central force interactions, and conclude that it can reproduce the main features of the phonon modes, but only when adjustable surface parameters are used. Additionally, the temperature dependent studies of the phonon line-widths and the mean-square displacement (MSD) of surface atoms are indicative of enhanced surface anharmonicity. On several chemisorbed metal surfaces, for which force constants are not available from first-principles calculations or the EAM, we perform lattice dynamics studies of phonon dispersion curves using simple force-constant models. These studies provide reliable mean-square displacement of surface atoms and can distinguish between possible reconstruction patterns, the results being insensitive to the exact values of the surface parameters. On c(2 times 2)S-Ni(100), it is found that the parallel component of the mean-square displacement for sulfur is around 50% larger than the vertical component, but for the mean-square displacement of oxygen atoms in the system c(2 times 2)O-Ni(100), the opposite is the case. As regards surface reconstruction, for both p(2 times 1)O-Ag(110) and p(2 times 1)O-Ni(110) surfaces, it is concluded that a substrate missing-row type reconstruction is induced by the adsorbates, but the local symmetry is C_{2v} with oxygen atoms at the long-bridge sites for the former and C_{s} with (110) being the only symmetry axis for the latter. In the above theoretical analysis, close contacts are made to many available experimental results such as surface phonon dispersion curves, interlayer relaxations, and Debye -Waller factors and adsorbate-substrate bond lengths.

Investigation of the dipole formation and growth behavior at In2O3|TiO2 heterojunctions using photoemission spectroscopy and atomic force microscopy

NASA Astrophysics Data System (ADS)

Schaefer, Michael; Halpegamage, Sandamali; Batzill, Matthias; Schlaf, Rudy

2016-02-01

This paper discusses the investigation of the dipole formation at In2O3|TiO2 heterojunctions depending on preparation conditions, i.e., cleaning methods. In2O3 films were deposited using atomic layer deposition (ALD) onto solvent and in situ cleaned anatase and rutile film substrates. The interface dipole strength and film thickness were evaluated by photoemission spectroscopy. Our results indicate the formation of a large intrinsic and film thickness dependent interface dipole that reaches its maximum strength at monolayer thick ALD films. In addition, it was observed that UV photoelectron spectroscopy measurements introduced UV induced surface hydroxylation, which resulted in dipole potentials of -0.70 eV and -0.50 eV on solvent cleaned anatase and rutile, respectively. The overlayers also introduced small amounts of band bending (˜0.10 eV) at the interfaces. Taking these effects into account, the total dipole strength at monolayer thick In2O3 films was determined to be -0.96 eV for solvent cleaned anatase and rutile and -0.81 eV for in situ cleaned rutile. The deposition of single ALD cycles on differently cleaned rutile substrates resulted in similar work function values, suggesting little influence of the sample preparation method prior to ALD deposition on the dipole formation. This was assigned to the fact that ALD oxides benefit from ambient water related contamination by integrating the molecules into the growing ALD layer. Highest initial growth was observed on solvent cleaned rutile, followed by in-situ cleaned rutile and solvent cleaned anatase. The In2O3 growth converged at 0.3 Å/c past the nucleation regime.

Bis(N-ethyl-N-methyl­dithio­carbamato-κ2 S,S′)diphenyl­tin(IV)

PubMed Central

Muthalib, Amirah Faizah; Baba, Ibrahim; Ng, Seik Weng

2010-01-01

The dithio­carbamate anions in the title compound, [Sn(C6H5)2(C4H8NS2)2], chelate to the SnIV atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol­ecule lies across a twofold rotation axis. PMID:21580470

Bis(N-isopropyl-N-methyl­dithio­carbamato-κ2 S,S′)diphenyl­tin(IV)

PubMed Central

Muthalib, Amirah Faizah; Baba, Ibrahim; Farina, Yang; Ng, Seik Weng

2010-01-01

The dithio­carbamate anions in the title compound, [Sn(C6H5)2(C5H10NS2)2], chelate to the SnIV atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol­ecule lies across a twofold rotation axis. PMID:21580469

Functionalization of Carbon Nanotubes using Atomic Hydrogen

NASA Technical Reports Server (NTRS)

Khare, Bishun N.; Cassell, Alan M.; Nguyen, Cattien V.; Meyyappan, M.; Han, Jie; Arnold, Jim (Technical Monitor)

2001-01-01

We have investigated the irradiation of multi walled and single walled carbon nanotubes (SWNTs) with atomic hydrogen. After irradiating the SWNT sample, a band at 2940/cm (3.4 microns) that is characteristic of the C-H stretching mode is observed using Fourier transform infrared (FTIR) spectroscopy. Additional confirmation of SWNT functionalization is tested by irradiating with atomic deuterium. A weak band in the region 1940/cm (5.2 micron) to 2450/cm (4.1 micron) corresponding to C-D stretching mode is also observed in the FTIR spectrum. This technique provides a clean gas phase process for the functionalization of SWNTs, which could lead to further chemical manipulation and/or the tuning of the electronic properties of SWNTs for nanodevice applications.

Studies of EUV contamination mitigation

NASA Astrophysics Data System (ADS)

Graham, Samual, Jr.; Malinowski, Michael E.; Steinhaus, Chip; Grunow, Philip A.; Klebanoff, Leonard E.

2002-07-01

Carbon contamination removal was investigated using remote RF-O2, RF-H2, and atomic hydrogen experiments. Samples consisted of silicon wafers coated with 100 Angstrom sputtered carbon, as well as bare Si-capped Mo/Si optics. Samples were exposed to atomic hydrogen or RF plasma discharges at 100 W, 200 W, and 300 W. Carbon removal rate, optic oxidation rate, at-wavelength (13.4 nm) peak reflectance, and optic surface roughness were characterized. Data show that RF- O2 removes carbon at a rate approximately 6 times faster RF- H2 for a given discharge power. However, both cleaning techniques induce Mo/Si optic degradation through the loss of reflectivity associated with surface oxide growth for RF-O2 and an unknown mechanism with hydrogen cleaning. Atomic hydrogen cleaning shows carbon removal rates sufficient for use as an in-situ cleaning strategy for EUVoptics with less risk of optic degradation from overexposures than RF-discharge cleaning. While hydrogen cleaning (RF and atomic) of EUV optics has proven effective in carbon removal, attempts to dissociate hydrogen in co-exposures with EUV radiation have resulted in no detectable removal of carbon contamination.

cis-(Acetato-κ2 O,O′)(5,5,7,12,12,14-hexa­methyl-1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate

PubMed Central

Roy, Tapashi G.; Palit, Debashis; Nath, Babul Chandra; Ng, Seik Weng; Tiekink, Edward R. T.

2012-01-01

The complete cation in the title hydrated mol­ecular salt, [Ni(CH3CO2)(C16H36N4)]ClO4·H2O, is generated by the application of crystallographic twofold symmetry; the perchlorate anion and water mol­ecule are each disordered around a twofold axis. The NiII atom exists within a cis-N4O2 donor set based on a strongly distorted octa­hedron and defined by the four N atoms of the macrocyclic ligand and two O atoms of a symmetrically coordinating acetate ligand. In the crystal, hydrogen bonding (water–acetate/perchlorate O—H⋯O and amine–perchlorate N—H⋯O) leads to layers in the ab plane. The layers stack along the c axis, being connected by C—H⋯O(water) inter­actions. The crystal studied was found to be a non-merohedral twin; the minor component refined to 15.9 (6)%. PMID:22589873

Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)

NASA Astrophysics Data System (ADS)

Sato, Nobuya; Akashi, Ryosuke; Tsuneyuki, Shinji

2017-07-01

A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of the formation energies for some possible synthesis reactions. They are crystallized into quite similar crystal structures with the long c-axis, and the corner-sharing TiO4H2 octahedra of the ideal perovskite-type structure are deformed into the 5-fold coordinated titanium atoms with the OH plane and the apical oxygen atoms. All of these oxyhydrides exhibit two-dimensional electronic states at the valence band maximum characterized by the in-plane oxygen 2p and the hydrogen 1s orbitals. While the c-axis becomes short as the ionic radius of the A atom becomes small and the two-dimensional characteristics are weakened, the electronic state at the valence band maximum is still characterized as the O-H in-plane state. Additionally, the Born effective charge tensors, spontaneous electric polarizations, dielectric tensors, and piezoelectric tensors are evaluated. It is found that the spontaneous electric polarizations of these oxyhydrides are much larger than that of tetragonal BaTiO3.

Anisotropy of atomic bonds formed by p-type dopants in bulk GaN crystals

NASA Astrophysics Data System (ADS)

Lawniczak-Jablonska, K.; Suski, T.; Gorczyca, I.; Christensen, N. E.; Libera, J.; Kachniarz, J.; Lagarde, P.; Cortes, R.; Grzegory, I.

The anisotropy of atomic bonds formed by acceptor dopants with nitrogen in bulk wurtzite GaN crystals was studied by means of linearly polarized synchrotron radiation used in measurements of X-ray-absorption spectra for the K-edgeof Mg and Zn dopants. These spectra correspond to i) a single acceptor N bond along the c-axis and ii) three bonds realized with N atoms occupying the ab-plane perpendicular to the c-axis. The Zn dopant formed resonant spectra similar to that characteristic for Ga cations. In the case of the Mg dopant, similarity to Ga cations was observed for triple bonds in the ab-plane, only. Practically no resonant structure for spectra detected along the c-axis was observed. The absorption spectra were compared with ab initio calculations using the full-potential linear muffin-tin-orbital method. These calculations were also used for determination of the bond length for Mg-N and Zn-N in wurtzite GaN crystals and show that introducing dopants causes an increase of the lengths of the bonds formed by both dopants. Extended X-ray-absorption fine-structure measurements performed for bulk GaN:Zn confirmed the prediction of the theory in the case of the Zn-N bond. Finally, it is suggested that the anisotropy in the length of the Mg-N bonds, related to their larger strength in the case of bonds in the ab-plane, can explain preferential formation of a superlattice consisting of Mg-rich layers arranged in ab-planes of several bulk GaN:Mg crystals observed by transmission electron microscopy. Within the sensitivity of the method used, no parasitic metallic clusters or oxide compounds formed by the considered acceptors in GaN crystals were found.

The crystal structures of potassium and cesium trivanadates

USGS Publications Warehouse

Evans, H.T.; Block, S.

1966-01-01

Potassium and cesium trivanadates are monoclinic and isomorphous, space group P21/m, with the following dimensions (Z = 2): KV3O8, a = 7.640 A, b = 8.380 A, c = 4.979 A, ??= 96?? 57???; CsV3O8, a = 8.176 A, b = 8.519 A, c = 4.988 A, ?? = 95?? 32???. The crystal structure of KV3O8 has been determined from hk0, 0kl, and h0l Weissenberg data with an R factor of 0.15. The structure of CsV3O8 has been refined with 1273 hkl Weissenberg data to an R factor of 0.089. The structures consist of corrugated sheets based on a linkage of distorted VO6, octahedra. Two of the vanadium atoms lie in double, square-pyramid groups V2O8, which are linked through opposite basal corners into chains along the b axis. The chains are joined laterally along the c axis into sheets by the third vanadium atom in VO groups, also forming part of a square-pyramid coordination. Various aspects of these structures are compared with other known oxovanadate structures.

An Atmospheric Atomic Oxygen Source for Cleaning Smoke Damaged Art Objects

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Rutledge, Sharon K.; Norris, Mary Jo

1998-01-01

Soot and other carbonaceous combustion products deposited on the surfaces of porous ceramic, stone, ivory and paper can be difficult to remove and can have potentially unsatisfactory results using wet chemical and/or abrasive cleaning techniques. An atomic oxygen source which operates in air at atmospheric pressure, using a mixture of oxygen and helium, has been developed to produce an atomic oxygen beam which is highly effective in oxidizing soot deposited on surfaces by burning candles made of paraffin, oil or rendered animal fat. Atomic oxygen source operating conditions and the results of cleaning soot from paper, gesso, ivory, limestone and water color-painted limestone are presented,

Atomic Oxygen Cleaning of Unpainted Plaster Sculptures

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Miller, Sharon K.

2017-01-01

Atomic oxygen erosion of polymers has been found to be a threat to spacecraft in low Earth orbit. As a result ground facilities have been developed to identify coatings to protect polymers such as used for solar array blankets. As a result of extensive laboratory testing, it was discovered that soot and other organic contamination on paintings could be readily removed by atomic oxygen interactions with minimal damage to the artwork. No method, other than dusting, has been found to be effective in the cleaning of unpainted plaster sculptures This presentation discusses the atomic oxygen interaction processes and how effective they are for cleaning soot damaged unpainted plaster sculptures.

Adsorption calorimetry during metal vapor deposition on single crystal surfaces: Increased flux, reduced optical radiation, and real-time flux and reflectivity measurements

NASA Astrophysics Data System (ADS)

Sellers, Jason R. V.; James, Trevor E.; Hemmingson, Stephanie L.; Farmer, Jason A.; Campbell, Charles T.

2013-12-01

Thin films of metals and other materials are often grown by physical vapor deposition. To understand such processes, it is desirable to measure the adsorption energy of the deposited species as the film grows, especially when grown on single crystal substrates where the structure of the adsorbed species, evolving interface, and thin film are more homogeneous and well-defined in structure. Our group previously described in this journal an adsorption calorimeter capable of such measurements on single-crystal surfaces under the clean conditions of ultrahigh vacuum [J. T. Stuckless, N. A. Frei, and C. T. Campbell, Rev. Sci. Instrum. 69, 2427 (1998)]. Here we describe several improvements to that original design that allow for heat measurements with ˜18-fold smaller standard deviation, greater absolute accuracy in energy calibration, and, most importantly, measurements of the adsorption of lower vapor-pressure materials which would have previously been impossible. These improvements are accomplished by: (1) using an electron beam evaporator instead of a Knudsen cell to generate the metal vapor at the source of the pulsed atomic beam, (2) changing the atomic beam design to decrease the relative amount of optical radiation that accompanies evaporation, (3) adding an off-axis quartz crystal microbalance for real-time measurement of the flux of the atomic beam during calorimetry experiments, and (4) adding capabilities for in situ relative diffuse optical reflectivity determinations (necessary for heat signal calibration). These improvements are not limited to adsorption calorimetry during metal deposition, but also could be applied to better study film growth of other elements and even molecular adsorbates.

Adsorption calorimetry during metal vapor deposition on single crystal surfaces: increased flux, reduced optical radiation, and real-time flux and reflectivity measurements.

PubMed

Sellers, Jason R V; James, Trevor E; Hemmingson, Stephanie L; Farmer, Jason A; Campbell, Charles T

2013-12-01

Thin films of metals and other materials are often grown by physical vapor deposition. To understand such processes, it is desirable to measure the adsorption energy of the deposited species as the film grows, especially when grown on single crystal substrates where the structure of the adsorbed species, evolving interface, and thin film are more homogeneous and well-defined in structure. Our group previously described in this journal an adsorption calorimeter capable of such measurements on single-crystal surfaces under the clean conditions of ultrahigh vacuum [J. T. Stuckless, N. A. Frei, and C. T. Campbell, Rev. Sci. Instrum. 69, 2427 (1998)]. Here we describe several improvements to that original design that allow for heat measurements with ~18-fold smaller standard deviation, greater absolute accuracy in energy calibration, and, most importantly, measurements of the adsorption of lower vapor-pressure materials which would have previously been impossible. These improvements are accomplished by: (1) using an electron beam evaporator instead of a Knudsen cell to generate the metal vapor at the source of the pulsed atomic beam, (2) changing the atomic beam design to decrease the relative amount of optical radiation that accompanies evaporation, (3) adding an off-axis quartz crystal microbalance for real-time measurement of the flux of the atomic beam during calorimetry experiments, and (4) adding capabilities for in situ relative diffuse optical reflectivity determinations (necessary for heat signal calibration). These improvements are not limited to adsorption calorimetry during metal deposition, but also could be applied to better study film growth of other elements and even molecular adsorbates.

Understanding Electrically Active Interface Formation on Wide Bandgap Semiconductors through Molecular Beam Epitaxy Using Fe3O 4 for Spintronics as a Base Case

NASA Astrophysics Data System (ADS)

Hamedani Golshan, Negar

Nanoelectronics, complex heterostructures, and engineered 3D matrix materials are quickly advancing from research possibilities to manufacturing challenges for applications ranging from high-power devices to solar cells to any number of novel multifunctional sensors and controllers. Formation of an abrupt and effective interface is one of the basic requirements for integration of functional materials on different types of semiconductors (from silicon to the wide bandgaps) which can significantly impact the functionality of nanoscale electronic devices. To realize the potential of next-generation electronics, the understanding and control of those initial stages of film layer formation must be understood and translated to a process that can control the initial stages of film deposition. Thin film Fe3O4 has attracted much attention as a material for exploring the potential of spintronics in next-generation information technologies. Synthesis of highly spin-polarized material as spin sources, in combination with wide bandgap semiconductors which have a long spin relaxation time in addition to functionality in high-temperature, high-power, and high-frequency environments, would enhance the performance of today's spintronic devices. Spinel ferrite Fe3O4 has a high Curie temperature of 858 K and it is predicted to possess half-metallic properties, i.e. 100% spin polarization at the Fermi level, which can lead to ultrahigh tunneling magnetoresistance at room temperature. However, these properties have been very difficult to realize in thin film form, and device design strategies require high-quality thin films of Fe3O4. The most common reason reported in literature for the failure of the films to achieve theoretical performance is that the growth techniques used today produce films with antiphase boundaries (APB). These APBs have a strong antiferromagnetic coupling that negatively impact the magnetic and transport properties of epitaxial Fe 3O4 films. Therefore, greater understanding of how to reduce APB density is of essential importance for applications of Fe3O4 films, and understanding the complex chemical and structural influences on the initial stages of film deposition is the key to eliminating APB density. This work used molecular beam epitaxy (MBE) to further understand the nucleation and growth mechanism needed to ensure single crystal film formation in a controlled orientation directly on a semiconductor (SiC) and then also on an insulating layer (MgO) that can not only align crystal structure but also provide an effective spin-aligned tunnel junction material. The starting substrate surface proved critical to effective integration, and the role of atomic hydrogen seems to be key in controlling the starting surface. We have investigated 1) the hydrogen furnace cleaning at 1600 °C of 6H-SiC (0001) substrates surfaces to produce a smooth, uniformly stepped surface and a √3x√3 R30° surface reconstruction with less than 10 at% residual oxygen contamination, 2) the atomic hydrogen cleaning of 6H-SiC (0001) substrates to produce a (1x1) surface structure with less than 7 at% residual oxygen contamination at relatively low temperature of 700 °C, 3) the atomic hydrogen cleaning of Ge (100) to produce smooth surface (RMS < 0.5 nm over a 1 mum2 area), and 4) the oxygen plasma cleaning of MgO (111) substrates. Each of these starting surfaces, in addition to single crystalline MgO (111) films deposited on SiC (0001) by MBE, produced different initial growth mechanisms for MgO and Fe3 O4. The highest quality single crystalline, epitaxial Fe 3O4 (111) films were deposited by MBE on the √3x√3 R30 surface reconstruction with less than 10 at% residual oxygen contamination 6H-SiC. The Fe3O4 film exhibits high structural order with sharp interfaces and an easy axis in-plane magnetization with a coercivity of 200 Oe. The MgO deposited by MBE on SiC prepared by the hydrogen furnace was found to have two-dimensional features that transitioned from 2D to 3D when the thickness exceeded 2nm; the structure changed from hexagonal

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.

4-(4-Meth­oxy­phen­yl)-2-methyl­but-3-yn-2-ol

PubMed Central

Eissmann, Frank; Kafurke, Uwe; Weber, Edwin

2010-01-01

The mol­ecular structure of the title compound, C12H14O2, features a nearly coplanar arrangement including the aromatic ring, the C C—C group and the ether O atom. The maximum deviation from the least-squares plane of these ten atoms is 0.0787 (8) Å for the ether O atom. In the crystal, mol­ecules are connected via O—H⋯O hydrogen bonds (involving the hy­droxy O atom both as hydrogen-bond donor and acceptor) and weaker (ar­yl)C—H⋯π(ar­yl) contacts, leading to the formation of strands running parallel to the b axis. Further stabilization results from weaker (meth­yl)C—H⋯π(acetyl­ene) inter­actions between different strands. PMID:21588063

Tri-p-tolyl­phosphine

PubMed Central

Wang, Hao; Wang, Yi-Bin; Liu, Bo-Nian; Tang, Shi-Gui; Wei, Ping

2008-01-01

In the title compound C21H21P, the P atom is situated on a crystallographic threefold rotatory-inversion axis, resulting in threefold rotation symmetry of the title compound. The dihedral angles between the symmetry-related benzene rings are 87.40 (18)°. PMID:21201763

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

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

Pham, Joyce; Miller, Gordon J.

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al6Pd

PubMed Central

Pauling, Linus

1989-01-01

A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al6Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 Å, b = 37.6 Å, and c = 33.24 Å, with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction. Images PMID:16594092

Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al(6)Pd.

PubMed

Pauling, L

1989-12-01

A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al(6)Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 A, b = 37.6 A, and c = 33.24 A, with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction.

Tunable emergent heterostructures in a prototypical correlated metal

NASA Astrophysics Data System (ADS)

Fobes, D. M.; Zhang, S.; Lin, S.-Z.; Das, Pinaki; Ghimire, N. J.; Bauer, E. D.; Thompson, J. D.; Harriger, L. W.; Ehlers, G.; Podlesnyak, A.; Bewley, R. I.; Sazonov, A.; Hutanu, V.; Ronning, F.; Batista, C. D.; Janoschek, M.

2018-05-01

At the interface between two distinct materials, desirable properties, such as superconductivity, can be greatly enhanced1, or entirely new functionalities may emerge2. Similar to in artificially engineered heterostructures, clean functional interfaces alternatively exist in electronically textured bulk materials. Electronic textures emerge spontaneously due to competing atomic-scale interactions3, the control of which would enable a top-down approach for designing tunable intrinsic heterostructures. This is particularly attractive for correlated electron materials, where spontaneous heterostructures strongly affect the interplay between charge and spin degrees of freedom4. Here we report high-resolution neutron spectroscopy on the prototypical strongly correlated metal CeRhIn5, revealing competition between magnetic frustration and easy-axis anisotropy—a well-established mechanism for generating spontaneous superstructures5. Because the observed easy-axis anisotropy is field-induced and anomalously large, it can be controlled efficiently with small magnetic fields. The resulting field-controlled magnetic superstructure is closely tied to the formation of superconducting6 and electronic nematic textures7 in CeRhIn5, suggesting that in situ tunable heterostructures can be realized in correlated electron materials.

Tunable emergent heterostructures in a prototypical correlated metal

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

Fobes, D. M.; Zhang, S.; Lin, S. -Z.

We report at the interface between two distinct materials, desirable properties, such as superconductivity, can be greatly enhanced1, or entirely new functionalities may emerge. Similar to in artificially engineered heterostructures, clean functional interfaces alternatively exist in electronically textured bulk materials. Electronic textures emerge spontaneously due to competing atomic-scale interactions, the control of which would enable a top-down approach for designing tunable intrinsic heterostructures. This is particularly attractive for correlated electron materials, where spontaneous heterostructures strongly affect the interplay between charge and spin degrees of freedom. Here we report high-resolution neutron spectroscopy on the prototypical strongly correlated metal CeRhIn 5, revealingmore » competition between magnetic frustration and easy-axis anisotropy—a well-established mechanism for generating spontaneous superstructures. Because the observed easy-axis anisotropy is field-induced and anomalously large, it can be controlled efficiently with small magnetic fields. Finally, the resulting field-controlled magnetic superstructure is closely tied to the formation of superconducting and electronic nematic textures in CeRhIn 5, suggesting that in situ tunable heterostructures can be realized in correlated electron materials.« less

Tunable emergent heterostructures in a prototypical correlated metal

DOE PAGES

Fobes, D. M.; Zhang, S.; Lin, S. -Z.; ...

2018-03-26

We report at the interface between two distinct materials, desirable properties, such as superconductivity, can be greatly enhanced1, or entirely new functionalities may emerge. Similar to in artificially engineered heterostructures, clean functional interfaces alternatively exist in electronically textured bulk materials. Electronic textures emerge spontaneously due to competing atomic-scale interactions, the control of which would enable a top-down approach for designing tunable intrinsic heterostructures. This is particularly attractive for correlated electron materials, where spontaneous heterostructures strongly affect the interplay between charge and spin degrees of freedom. Here we report high-resolution neutron spectroscopy on the prototypical strongly correlated metal CeRhIn 5, revealingmore » competition between magnetic frustration and easy-axis anisotropy—a well-established mechanism for generating spontaneous superstructures. Because the observed easy-axis anisotropy is field-induced and anomalously large, it can be controlled efficiently with small magnetic fields. Finally, the resulting field-controlled magnetic superstructure is closely tied to the formation of superconducting and electronic nematic textures in CeRhIn 5, suggesting that in situ tunable heterostructures can be realized in correlated electron materials.« less

Dibromidobis(N,N,N′,N′-tetra­methyl­thio­urea-κS)cadmium(II)

PubMed Central

Nawaz, Sidra; Sadaf, Sana; Fettouhi, Mohammed; Fazal, Atif; Ahmad, Saeed

2010-01-01

In the title compound, [CdBr2(C5H12N2S)2], the CdII atom lies on a twofold rotation axis. It exhibits a distorted tetra­hedral coordination environment defined by two S atoms of two tetra­methyl­thio­urea (tmtu) ligands and two bromide ions. The crystal structure is consolidated by C—H⋯N and C—H⋯S hydrogen bonds. PMID:21588180

Crystal structures of two mixed-valence copper cyanide complexes with N-methyl­ethylenedi­amine

PubMed Central

Sabatino, Alexander

2017-01-01

The crystal structures of two mixed-valence copper cyanide compounds involving N-methyl­ethylenedi­amine (meen), are described. In compound (I), poly[bis(μ3-cyanido-κ3 C:C:N)tris(μ2-cyanido-κ2 C:N)bis(N-methylethane-1,2-di­amine-κ2 N,N′)tricopper(I)copper(II)], [Cu4(CN)5(C3H10N2)2] or Cu4(CN)5meen2, cyanide groups link CuI atoms into a three-dimensional network containing open channels parallel to the b axis. In the network, two tetra­hedrally bound CuI atoms are bonded by the C atoms of two end-on bridging CN groups to form Cu2(CN)6 moieties with the Cu atoms in close contact at 2.560 (1) Å. Other trigonally bound CuI atoms link these units together to form the network. The CuII atoms, coordinated by two meen units, are covalently linked to the network via a cyanide bridge, and project into the open network channels. In the mol­ecular compound (II), [(N-methylethylenediamine-κ2 N,N′)copper(II)]-μ2-cyanido-κ2 C:N-[bis(cyanido-κC)copper(I)] monohydrate, [Cu2(CN)3(C3H10N2)2]·H2O or Cu2(CN)3meen2·H2O, a CN group connects a CuII atom coordinated by two meen groups with a trigonal–planar CuI atom coordinated by CN groups. The mol­ecules are linked into centrosymmetric dimers via hydrogen bonds to two water mol­ecules. In both compounds, the bridging cyanide between the CuII and CuI atoms has the N atom bonded to CuII and the C atom bonded to CuI, and the CuII atoms are in a square-pyramidal coordination. PMID:28217329

Crystal structure of catena-poly[[aquadi-n-propyl­tin(IV)]-μ-oxalato

PubMed Central

Reichelt, Martin; Reuter, Hans

2014-01-01

The title compound, [Sn(C3H7)2(H2O)(C2O4)]n, represents the first diorganotin(IV) oxalate hydrate to be structurally characterized. The tin(IV) atom of the one-dimensional coordination polymer is located on a twofold rotation axis and is coordinated by two chelating oxalate ligands with two slightly different Sn—O bond lengths of 2.290 (2) and 2.365 (2) Å, two symmetry-related n-propyl groups with a Sn—C bond lengths of 2.127 (3) Å, and a water mol­ecule with a Sn—O bond length of 2.262 (2) Å. The coordination polyhedron around the SnIV atom is a slightly distorted penta­gonal bipyramid with a nearly linear axis between the trans-oriented n-propyl groups [C—Sn—C = 176.8 (1)°]. The bond angles between the oxygen atoms of the equatorial plane range from 70.48 (6)° to 76.12 (8)°. A one-dimensional coordination polymer results from the less asymmetric bilateral coordination of the centrosymmetric oxalate anion, inter­nally reflected by two slightly different C—O bond lengths of 1.248 (3) and 1.254 (3) Å. The chains of the polymer propagate parallel to [001] and are held together by hydrogen bonds between water mol­ecules and oxalate anions of neighboring chains, leading to a two-dimensional network parallel to (100). PMID:25249862

Crystal structure of N′-[(E)-(1S,3R)-(3-isopropyl-1-methyl-2-oxo­cyclo­pent­yl)methyl­idene]-4-methyl­benzene­sulfono­hydrazide

PubMed Central

Tymann, David; Dragon, Dina Christina; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin

2015-01-01

The title compound, C17H24N2O3S, was synthesized in order to determine the relative configuration of the corresponding β-keto aldehyde. In the U-shaped mol­ecule, the five-membered ring approximates an envelope, with the methyl­ene C atom adjacent to the quaternary C atom being the flap, and the methyl and isopropyl substituents lying to the same side of the ring. The dihedral angles between the four nearly coplanar atoms of the five-membered ring and the flap and the aromatic ring are 35.74 (15) and 55.72 (9)°, respectively. The bond angles around the S atom are in the range from 103.26 (12) to 120.65 (14)°. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds, forming a chain along the a axis. PMID:26870519

Investigation of aluminum surface cleaning using cavitating fluid flow

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

Ralys, Aurimas; Striška, Vytautas; Mokšin, Vadim

This paper investigates efficiency of specially designed atomizer used to spray water and cavitate microbubbles in water flow. Surface cleaning system was used to clean machined (grinded) aluminum surface from abrasive particles. It is established that cleaning efficiency depends on diameter of the diffuser, water pressure and distance between nozzle and metal surface. It is obtained that the best cleaning efficiency (100%) is achieved at pressure 36 bar, when diameter of diffuser is 0.4 mm and distance between nozzle and surface is 1 mm. It is also established that satisfactory cleaning efficiency (80%) is achieved not only when atomizer ismore » placed closer to metal surface, but also at larger (120 mm) distances.« less

N,N,N′,N′,N′′-Penta­methyl-N′′-[3-(1,3,3-trimethyl­ureido)prop­yl]guanidinium tetra­phenyl­borate

PubMed Central

Tiritiris, Ioannis; Kantlehner, Willi

2012-01-01

In the crystal structure of the title molecular salt, C13H30N5O+·C24H20B−, discrete guanidinium cations and tetra­phenyl­borate anions are present. The C—N bond lengths in the CN3 unit are 1.3427 (12), 1.3445 (12) and 1.3453 (13) Å, indicating double-bond character. The central C atom is surrounded in a nearly ideal trigonal-planar geometry by three N atoms and the positive charge is delocalized on the CN3 plane. The bonds between the N atoms and the terminal C-methyl groups all have values close to a typical single bond [1.4595 (15)–1.4688 (12) Å]. In the crystal, cations are connected by C—H⋯O contacts generating a chain along the c axis. PMID:22798881

Crystal structure of (E)-N′-{[(1R,3R)-3-isopropyl-1-methyl-2-oxo­cyclo­pent­yl]methyl­idene}-4-methyl­benzene­sulfono­hydrazide

PubMed Central

Tymann, David; Dragon, Dina Christina; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin

2015-01-01

The title compound, C17H24N2O3S, was synthesized in order to determine the relative configuration of the corresponding β-keto aldehyde. In the U-shaped mol­ecule, the five-membered ring approximates an envelope with the methyl­ene atom adjacent to the quaternary C atom being the flap. The dihedral angles between the four nearly coplanar atoms of the five-membered ring and the flap and the aromatic ring are 38.8 (4) and 22.9 (2)°, respectively. The bond angles around the S atom are in the range 104.11 (16)–119.95 (16)°. In the crystal, mol­ecules are linked via N—H⋯O by hydrogen bonds, forming a chain along the a-axis direction. PMID:25878892

Ethyl 2-(4-meth-oxy-phen-yl)-6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxyl-ate: crystal structure and Hirshfeld analysis.

PubMed

Zukerman-Schpector, Julio; Sugiyama, Fabricia H; Garcia, Ariel L L; Correia, Carlos Roque D; Jotani, Mukesh M; Tiekink, Edward R T

2017-07-01

The title compound, C 14 H 17 NO 4 , features an epoxide-O atom fused to a pyrrolidyl ring, the latter having an envelope conformation with the N atom being the flap. The 4-meth-oxy-phenyl group is orthogonal to [dihedral angle = 85.02 (6)°] and lies to the opposite side of the five-membered ring to the epoxide O atom, while the N-bound ethyl ester group (r.m.s. deviation of the five fitted atoms = 0.0187 Å) is twisted with respect to the ring [dihedral angle = 17.23 (9)°]. The most prominent inter-actions in the crystal are of the type methine-C-H⋯O(carbon-yl) and these lead to the formation of linear supra-molecular chains along the c axis; weak benzene-C-H⋯O(epoxide) and methine-C-H⋯O(meth-oxy) inter-actions connect these into a three-dimensional architecture. The analysis of the Hirshfeld surface confirms the presence of C-H⋯O inter-actions in the crystal, but also the dominance of H⋯H dispersion contacts.

Real-time observation of the dehydrogenation processes of methanol on clean Ru(001) and Ru(001)-p(2×2) O surfaces by a temperature-programmed electron-stimulated desorption ion angular distribution/time-of-flight system

NASA Astrophysics Data System (ADS)

Sasaki, Takehiko; Itai, Yuichiro; Iwasawa, Yasuhiro

1999-12-01

Decomposition processes of methanol on clean and oxygen-precovered Ru(001) surfaces have been visualized in real time with a temperature-programmed (TP) electron-stimulated desorption ion angular distribution (ESDIAD)/time-of-flight (TOF) system. The mass of desorbed ions during temperature-programmed surface processes was identified by TOF measurements. In the case of methanol (CH 3OD) adsorption on Ru(001)-p(2×2)-O, a halo pattern of H + from the methyl group of methoxy species was observed at 100-200 K, followed by a broad pattern from the methyl group at 230-250 K and by a near-center pattern from O + ions originating from adsorbed CO above 300 K. The halo pattern is attributed to a perpendicular conformation of the CO bond axis of the methoxy species, leading to off-normal CH bond scission. On the other hand, methanol adsorbed on clean Ru(001) did not give any halo pattern but a broad pattern was observed along the surface normal, indicating that the conformation of the methoxy species is not ordered on the clean surface. Comparison between the ESDIAD images of the oxygen-precovered surface and the clean surface suggests that the precovered oxygen adatoms induce ordering of the methoxy species. Real-time ESDIAD measurements revealed that the oxygen atoms at the Ru(001)-p(2×2)-O surface have a positive effect on selective dehydrogenation of the methoxy species to CO+H 2 and a blocking effect on CO bond breaking of the methoxy species.

N,N′-Di-tert-butyl-N′′-(2,6-difluoro­benzo­yl)phospho­ric triamide

PubMed Central

Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.

2010-01-01

In the title compound, C15H24F2N3O2P, the phosphoryl and carbonyl groups adopt anti positions relative to each other. The P atom is in a tetra­hedral coordination environment and the environment of each N atom is essentially planar. In the crystal, adjacent mol­ecules are linked via N—H⋯O=P and N—H⋯O=C hydrogen bonds into an extended chain parallel to the a axis. The crystal studied was a non-merohedral twin with a minor twin component of 36.4 (1)%. PMID:21589456

40 CFR 98.90 - Definition of the source category.

Code of Federal Regulations, 2012 CFR

2012-07-01

... uses plasma-generated fluorine atoms and other reactive fluorine-containing fragments, that chemically... thin films are cleaned periodically using plasma-generated fluorine atoms and other reactive fluorine-containing fragments. (3) Any electronics production process in which wafers are cleaned using plasma...

40 CFR 98.90 - Definition of the source category.

Code of Federal Regulations, 2011 CFR

2011-07-01

... uses plasma-generated fluorine atoms and other reactive fluorine-containing fragments, that chemically... thin films are cleaned periodically using plasma-generated fluorine atoms and other reactive fluorine-containing fragments. (3) Any electronics production process in which wafers are cleaned using plasma...

40 CFR 98.90 - Definition of the source category.

Code of Federal Regulations, 2013 CFR

2013-07-01

... uses plasma-generated fluorine atoms and other reactive fluorine-containing fragments, that chemically... thin films are cleaned periodically using plasma-generated fluorine atoms and other reactive fluorine-containing fragments. (3) Any electronics production process in which wafers are cleaned using plasma...

40 CFR 98.90 - Definition of the source category.

Code of Federal Regulations, 2014 CFR

2014-07-01

... uses plasma-generated fluorine atoms and other reactive fluorine-containing fragments, that chemically... thin films are cleaned periodically using plasma-generated fluorine atoms and other reactive fluorine-containing fragments. (3) Any electronics production process in which wafers are cleaned using plasma...

Cleaning Genesis Mission Payload for Flight with Ultra-Pure Water and Assembly in ISO Class 4 Environment

NASA Technical Reports Server (NTRS)

Allton, Judith H.

2012-01-01

Genesis mission to capture and return to Earth solar wind samples had very stringent contamination control requirements in order to distinguish the solar atoms from terrestrial ones. Genesis mission goals were to measure solar composition for most of the periodic table, so great care was taken to avoid particulate contamination. Since the number 1 and 2 science goals were to determine the oxygen and nitrogen isotopic composition, organic contamination was minimized by tightly controlling offgassing. The total amount of solar material captured in two years is about 400 micrograms spread across one sq m. The contamination limit requirement for each of C, N, and O was <1015 atoms/sq cm. For carbon, this is equivalent to 10 ng/cm2. Extreme vigilance was used in pre-paring Genesis collectors and cleaning hardware for flight. Surface contamination on polished silicon wafers, measured in Genesis laboratory is approximately 10 ng/sq cm.

Dual-axis high-data-rate atom interferometer via cold ensemble exchange

DOE PAGES

Rakholia, Akash V.; McGuinness, Hayden J.; Biedermann, Grant W.

2014-11-24

We demonstrate a dual-axis accelerometer and gyroscope atom interferometer, which can form the building blocks of a six-axis inertial measurement unit. By recapturing the atoms after the interferometer sequence, we maintain a large atom number at high data rates of 50 to 100 measurements per second. Two cold ensembles are formed in trap zones located a few centimeters apart and are launched toward one another. During their ballistic trajectory, they are interrogated with a stimulated Raman sequence, detected, and recaptured in the opposing trap zone. As a result, we achieve sensitivities at μg/ √Hz and μrad/s/ √Hz levels, making thismore » a compelling prospect for expanding the use of atom interferometer inertial sensors beyond benign laboratory environments.« less

Structural and thermodynamic properties of WB at high pressure and high temperature

NASA Astrophysics Data System (ADS)

Chen, Hai-Hua; Bi, Yan; Cheng, Yan; Ji, Guangfu; Peng, Fang; Hu, Yan-Fei

2012-12-01

The structure parameters and electronic structures of tungsten boride (WB) have been investigated by using the density functional theory (DFT). Our calculating results display the bulk modulus of WB are 352±2 GPa (K‧0=4.29) and 322±3 GPa (K‧0=4.21) by LDA and GGA methods, respectively. We have analyzed the probable reason of the discrepancy from the bulk modulus between theoretical and experimental results. The compression behavior of the unit cell axes is anisotropic, with the c-axis being more compressible than the a-axis. By analyzing the bond lengths information, it also demonstrated that WB has a lower compressibility at high pressure. From the partial densities of states (PDOS) of WB, we found that the Fermi lever is mostly contributed by the d states of W atom and p states of B atom and that the contributions from the s, p states of W atom and s states of B atom are small. Moreover, using the Gibbs 2 program, the thermodynamic properties of WB are obtained in a wide temperature range at high pressure for the first time in this work.

[Genomic disorders in the mononuclear blood cells of those who worked in the cleanup of the accident at the Chernobyl Atomic Electric Power Station].

PubMed

Butenko, Z A; Smirnova, I A; Zak, K P; Mikhaĭlovskaia, E V; Ianok, E A; Kishinskaia, E G

1998-01-01

The results of molecular investigations of blood mononuclears from 120 clean-up workers after 7-9 years of Chernobyl accident with the total exposure radiation doses ranging from 5 to 76 cGr are presented. Structural polymorphism of the leukemia associated bcr and ribosomal RNA (rRNA) genes were studied using Southern blot hybridization. Allelic polymorphism of bcr gene with characteristic for leukemia allele distribution was detected in 16.6%. Rearrangements of rRNA genes were observed in 13% of Chernobyl accident clean-up workers.

μ-Carbonato-bis­(bis­{2-[(diethyl­amino)­meth­yl]phen­yl}bis­muth(III))

PubMed Central

Soran, Albert P.; Nema, Mihai G.; Breunig, Hans J.; Silvestru, Cristian

2011-01-01

The mol­ecular structure of the title compound, [Bi2(C11H16N)4(CO3)], consists of a symmetrically bridging carbonato group which binds two [2-Et2NCH2C6H4]2Bi units that are crystallographically related via a twofold rotation axis bis­ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis­muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)2CO3 system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi—N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra­molecular inter­action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra­molecular N→Bi inter­actions per metal atom are considered, the overall coordination geometry at bis­muth becomes distorted square-pyramidal [(C,N)2BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra­molecular Bi⋯O inter­actions are also present [3.796 (8)–4.020 (9) Å]. Inter­molecular associations through weak η6⋯Bi inter­actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra­molecular association. PMID:21522836

μ-Carbonato-bis-(bis-{2-[(diethyl-amino)-meth-yl]phen-yl}bis-muth(III)).

PubMed

Soran, Albert P; Nema, Mihai G; Breunig, Hans J; Silvestru, Cristian

2011-01-12

The mol-ecular structure of the title compound, [Bi(2)(C(11)H(16)N)(4)(CO(3))], consists of a symmetrically bridging carbonato group which binds two [2-Et(2)NCH(2)C(6)H(4)](2)Bi units that are crystallographically related via a twofold rotation axis bis-ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis-muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)(2)CO(3) system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi-N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra-molecular inter-action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra-molecular N→Bi inter-actions per metal atom are considered, the overall coordination geometry at bis-muth becomes distorted square-pyramidal [(C,N)(2)BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra-molecular Bi⋯O inter-actions are also present [3.796 (8)-4.020 (9) Å]. Inter-molecular associations through weak η(6)⋯Bi inter-actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra-molecular association.

Crystal structure refinement of ReSi1.75 with an ordered arrangement of silicon vacancies

NASA Astrophysics Data System (ADS)

Harada, Shunta; Hoshikawa, Hiroaki; Kuwabara, Kosuke; Tanaka, Katsushi; Okunishi, Eiji; Inui, Haruyuki

2011-08-01

The crystal structure and microstructure of ReSi1.75 were investigated by synchrotron X-ray diffraction combined with scanning transmission electron microscopy. ReSi1.75 contains an ordered arrangement of vacancies in Si sites in the underlying tetragonal C11b lattice of the MoSi2-type and the crystal structure is monoclinic with the space group Cm. Atomic positions of Si atoms near vacancies are considerably displaced from the corresponding positions in the parent C11b structure, and they exhibit anomalously large local thermal vibration accompanied by large values of atomic displacement parameter. There are four differently-oriented domains with two of them being related to each other by the 90° rotation about the c-axis of the underlying C11b lattice and the other two being their respective twins. The habit planes for domain boundaries observed experimentally are consistent with those predicted with ferroelastic theory.

Graphene as a Buffer Layer for Silicon Carbide-on-Insulator Structures

PubMed Central

Astuti, Budi; Tanikawa, Masahiro; Rahman, Shaharin Fadzli Abd; Yasui, Kanji; Hashim, Abdul Manaf

2012-01-01

We report an innovative technique for growing the silicon carbide-on-insulator (SiCOI) structure by utilizing polycrystalline single layer graphene (SLG) as a buffer layer. The epitaxial growth was carried out using a hot-mesh chemical vapor deposition (HM-CVD) technique. Cubic SiC (3C-SiC) thin film in (111) domain was realized at relatively low substrate temperature of 750 °C. 3C-SiC energy bandgap of 2.2 eV was confirmed. The Si-O absorption band observed in the grown film can be caused by the out-diffusion of the oxygen atom from SiO2 substrate or oxygen doping during the cleaning process. Further experimental works by optimizing the cleaning process, growth parameters of the present growth method, or by using other growth methods, as well, are expected to realize a high quality SiCOI structure, thereby opening up the way for a breakthrough in the development of advanced ULSIs with multifunctionalities.

Design considerations regarding an atomizer for multi-element electrothermal atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Katskov, Dmitri A.; Sadagov, Yuri M.

2011-06-01

The methodology of simultaneous multi-element electrothermal atomic absorption spectrometry (ETAAS-Electrothermal Atomic Absorption Spectrometry) stipulates rigid requirements to the design and operation of the atomizer. It must provide high degree of atomization for the group of analytes, invariant respective to the vaporization kinetics and heating ramp residence time of atoms in the absorption volume and absence of memory effects from major sample components. For the low resolution spectrometer with a continuum radiation source the reduced compared to traditional ETAAS (Electrothermal Atomic Absorption Spectrometry) sensitivity should be, at least partially, compensated by creating high density of atomic vapor in the absorption pulse. The sought-for characteristics were obtained for the 18 mm in length and 2.5 mm in internal diameter longitudinally heated graphite tube atomizer furnished with 2-4.5 mg of ring shaped carbon fiber yarn collector. The collector located next to the sampling port provides large substrate area that helps to keep the sample and its residue in the central part of the tube after drying. The collector also provides a "platform" effect that delays the vaporization and stipulates vapor release into absorption volume having already stabilized gas temperature. Due to the shape of external surface of the tube, presence of collector and rapid (about 10 °C/ms) heating, an inverse temperature distribution along the tube is attained at the beginnings of the atomization and cleaning steps. The effect is employed for cleaning of the atomizer using the set of short maximum power heating pulses. Preparation, optimal maintenance of the atomizer and its compliance to the multi-element determination requirements are evaluated and discussed. The experimental setup provides direct simultaneous determination of large group of element within 3-4 order concentration range. Limits of detection are close to those for sequential single element determination in Flame AAS with primary line source that is 50-1000 times higher than the limits obtainable with common ETAAS (Electrothermal Atomic Absorption Spectrometry) instrumentation.

Photocatalytic C60-amorphous TiO2 composites prepared by atomic layer deposition

NASA Astrophysics Data System (ADS)

Justh, Nóra; Firkala, Tamás; László, Krisztina; Lábár, János; Szilágyi, Imre Miklós

2017-10-01

Nanocomposites of TiO2 and single fullerene (C60) molecule are prepared by atomic layer deposition (ALD). To create nucleation sites for the ALD reaction, the bare fullerene is functionalized by H2SO4/HNO3 treatment, which results in C60-SO3H. After a NaOH washing step the intermediate hydrolyzes into C60sbnd OH. This process and the consecutive ALD growth of TiO2 are monitored with FTIR, TG/DTA-MS, EDX, Raman, FTIR, XRD, and TEM measurements. Although the TiO2 grown by ALD at 80 and 160 °C onto fullerol is amorphous it enhances the decomposition of methyl orange under UV exposure. This study proves that amorphous TiO2 grown by low temperature ALD has photocatalytic activity, and it can be used e.g. as self-cleaning coatings also on heat sensitive substrates.

catena-Poly[[[(2,2′-bipyridine-κ2 N,N′)cobalt(II)]-μ-(E)-3,3′-(but-2-ene-2,3-di­yl)dibenzoato-κ4 O,O′:O′′,O′′′] hemihydrate

PubMed Central

Li, Zong-Sheng; Ng, Seik Weng

2011-01-01

The title coordination polymer, {[Co(C18H14O4)(C10H8N2)]·0.5H2O}n, features a helical polymeric chain that runs along the b axis. The Co atoms are chelated by the carboxyl­ate groups of two 3,3′-(but-2-ene-2,3-di­yl)dibenzoate ligands and the N atoms of a 2,2′-bipyridine ligand. The lattice water mol­ecule is disordered about a center of inversion and is connected to the chain by an O—H⋯O hydrogen bond. The CoII atom shows a distorted octa­hedral coordination. PMID:22219789

A second polymorph of catena-poly[[(1,10-phenanthroline-κ2 N,N′)copper(II)]-di-μ-thio­cyanato-κ2 N:S;κ2 S:N

PubMed Central

Zhang, Shi-Shen; Chen, Li-Jiang; Han, Yi-Feng

2011-01-01

In the title coordination polymer, [Cu(NCS)2(C12H8N2)]n, the CuII atom is situated on a twofold rotation axis and is coordinated by two N atoms from the bidentate 1,10-phenanthroline ligand and four thio­cyanate groups to confer a CuN4S2 octa­hedral geometry and resulting in a layer structure extending parallel to (100). PMID:21753934

Ultrahigh vacuum process for the deposition of nanotubes and nanowires

DOEpatents

Das, Biswajit; Lee, Myung B

2015-02-03

A system and method A method of growing an elongate nanoelement from a growth surface includes: a) cleaning a growth surface on a base element; b) providing an ultrahigh vacuum reaction environment over the cleaned growth surface; c) generating a reactive gas of an atomic material to be used in forming the nanoelement; d) projecting a stream of the reactive gas at the growth surface within the reactive environment while maintaining a vacuum of at most 1.times.10.sup.-4 Pascal; e) growing the elongate nanoelement from the growth surface within the environment while maintaining the pressure of step c); f) after a desired length of nanoelement is attained within the environment, stopping direction of reactive gas into the environment; and g) returning the environment to an ultrahigh vacuum condition.

Vapour-induced solid-state C-H bond activation for the clean synthesis of an organopalladium biothiol sensor.

PubMed

Monas, Andrea; Užarević, Krunoslav; Halasz, Ivan; Kulcsár, Marina Juribašić; Ćurić, Manda

2016-10-27

Room-temperature accelerated aging in the solid state has been applied for atom- and energy-efficient activation of either one or two C-H bonds of azobenzene and methyl orange by palladium(ii) acetate. Organopalladium complexes are prepared in quantitative reactions without potentially harmful side products. Dicyclopalladated methyl orange is water-soluble and is a selective chromogenic biothiol sensor at physiologically-relevant micromolar concentrations in buffered aqueous media.

Balanced-Rotating-Spray Tank-And-Pipe-Cleaning System

NASA Technical Reports Server (NTRS)

Thaxton, Eric A.; Caimi, Raoul E. B.

1995-01-01

Spray head translates and rotates to clean entire inner surface of tank or pipe. Cleansing effected by three laterally balanced gas/liquid jets from spray head that rotates about longitudinal axis. Uses much less liquid. Cleaning process in system relies on mechanical action of jets instead of contaminant dissolution. Eliminates very difficult machining needed to make multiple converging/diverging nozzles within one spray head. Makes nozzle much smaller. Basic two-phase-flow, supersonic-nozzle design applied to other spray systems for interior or exterior cleaning.

Surface Structure and Surface Electronic States Related to Plasma Cleaning of Silicon and Germanium

NASA Astrophysics Data System (ADS)

Cho, Jaewon

This thesis discusses the surface structure and the surface electronic states of Si and Ge(100) surfaces as well as the effects of oxidation process on the silicon oxide/Si(100) interface structure. The H-plasma exposure was performed in situ at low temperatures. The active species, produced in the H-plasma by the rf-excitation of H_2 gas, not only remove microcontaminants such as oxygen and carbon from the surface, but also passivate the surface with atomic hydrogen by satisfying the dangling bonds of the surface atoms. The surfaces were characterized by Angle Resolved UV-Photoemission Spectroscopy (ARUPS) and Low Energy Electron Diffraction (LEED). In the case of Si(100), H-plasma exposure produced ordered H-terminated crystallographic structures with either a 2 x 1 or 1 x 1 LEED pattern. The hydride phases, found on the surfaces of the cleaned Si(100), were shown to depend on the temperature of the surface during H-plasma cleaning. The electronic states for the monohydride and dihydride phases were identified by ARUPS. When the plasma cleaned surface was annealed, the phase transition from the dihydride to monohydride was observed. The monohydride Si-H surface bond was stable up to 460^circC, and the dangling bond surface states were identified after annealing at 500^circC which was accompanied by the spectral shift. The H-terminated surface were characterized to have a flat band structure. For the Ge(100) surface, an ordered 2 x 1 monohydride phase was obtained from the surface cleaned at 180 ^circC. After plasma exposure at <=170^circC a 1 x 1 surface was observed, but the ARUPS indicated that the surface was predominantly composed of disordered monohydride structures. After annealing above the H-dissociation temperatures, the shift in the spectrum was shown to occur with the dangling bond surface states. The H-terminated surfaces were identified to be unpinned. The interface structure of silicon oxide/Si(100) was studied using ARUPS. Spectral shifts were observed, which were dependent on the processes of surface preparation and oxidation. The shift was characterized in association with the band bending. The origins of the spectral shifts were discussed, including defects at interface and H-passivation in Si. The interface structure is considered to be dependent on the surface preparation and oxidation process.

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

Improved graphite furnace atomizer

DOEpatents

Siemer, D.D.

1983-05-18

A graphite furnace atomizer for use in graphite furnace atomic absorption spectroscopy is described wherein the heating elements are affixed near the optical path and away from the point of sample deposition, so that when the sample is volatilized the spectroscopic temperature at the optical path is at least that of the volatilization temperature, whereby analyteconcomitant complex formation is advantageously reduced. The atomizer may be elongated along its axis to increase the distance between the optical path and the sample deposition point. Also, the atomizer may be elongated along the axis of the optical path, whereby its analytical sensitivity is greatly increased.

Field optimization method of a dual-axis atomic magnetometer based on frequency-response and dynamics

NASA Astrophysics Data System (ADS)

Xing, Li; Quan, Wei; Fan, Wenfeng; Li, Rujie; Jiang, Liwei; Fang, Jiancheng

2018-05-01

The frequency-response and dynamics of a dual-axis spin-exchange-relaxation-free (SERF) atomic magnetometer are investigated by means of transfer function analysis. The frequency-response at different bias magnetic fields is tested to demonstrate the effect of the residual magnetic field. The resonance frequency of alkali atoms and magnetic linewidth can be obtained simultaneously through our theoretical model. The coefficient of determination of the fitting results is superior to 0.995 with 95% confidence bounds. Additionally, step responses are applied to analyze the dynamics of the control system and the effect of imperfections. Finally, a noise-limited magnetic field resolution of 15 fT {{\\sqrt{Hz}}-1} has been achieved for our dual-axis SERF atomic magnetometer through magnetic field optimization.

METHOD 200.5 - DETERMINATION OF TRACE ELEMENTS IN DRINKING WATER BY AXIALLY VIEWED INDUCTIVELY COUPLED PLASMA-ATOMIC EMISSION SPECTROMETRY

EPA Science Inventory

2.0 SUMMARY OF METHOD
2.1. A 50 mL aliquot of a well-mixed, non-filtered, acid preserved aqueous sample is accurately transferred to clean 50-mL plastic disposable digestion tube containing a mixture of nitric and hydrochloric acids. The aliquot is heated to 95 degrees C (+ o...

Deposition and properties of Fe(Se,Te) thin films on vicinal CaF2 substrates

NASA Astrophysics Data System (ADS)

Bryja, Hagen; Hühne, Ruben; Iida, Kazumasa; Molatta, Sebastian; Sala, Alberto; Putti, Marina; Schultz, Ludwig; Nielsch, Kornelius; Hänisch, Jens

2017-11-01

We report on the growth of epitaxial Fe1+δ Se0.5Te0.5 thin films on 0°, 5°, 10°, 15° and 20° vicinal cut CaF2 single crystals by pulsed laser deposition. In situ electron and ex situ x-ray diffraction studies reveal a tilted growth of the Fe1+δ Se0.5Te0.5 films, whereby under optimized deposition conditions the c-axis alignment coincides with the substrate [001] tilted axis up to a vicinal angle of 10°. Atomic force microscopy shows a flat island growth for all films. From resistivity measurements in longitudinal and transversal directions, the ab- and c-axis components of resistivity are derived and the mass anisotropy parameter is determined. Analysis of the critical current density indicates that no effective c-axis correlated defects are generated by vicinal growth, and pinning by normal point core defects dominates. However, for H∣∣ab the effective pinning centers change from surface defects to point core defects near the superconducting transition due to the vicinal cut. Furthermore, we show in angular-dependent critical current density data a shift of the ab-planes maxima position with the magnetic field strength.

Methyl group conformation and hydrogen bonds in proteins determined by neutron protein crystallography

NASA Astrophysics Data System (ADS)

Yamaguchi, Atsushi; Shibata, Kouji; Tanaka, Ichiro; Niimura, Nobuo

2009-02-01

Using 'Hydrogen and Hydration in Proteins Data Base' (HHDB) that catalogs all H atom positions in biological macromolecules and in hydration water molecules that have been determined thus far by neutron macromolecular crystallography, methyl group conformation and hydrogen bonds (H.B.) in proteins are explored. It is found that most of the methyl groups belong to the stable staggered conformation but 11% of them seemed to be close to the eclipsed conformation. And geometrical consideration has been done for H.B. involved in α-helices. 125 H.B. were identified as donors for acceptor C dbnd O in the main chain α-helix. For these H.B., it is found that co-linear H.B. were rare, that hydrogen atoms seen from acceptors C dbnd O can localize upon certain arrangements, that H.B. are not parallel to the helix axis but rather inclined to C-terminal direction, and that hydrogen atoms except water are located inside, not outside of cylinders which the backbones of α-helices form.

SEMICONDUCTOR TECHNOLOGY: GaAs surface wet cleaning by a novel treatment in revolving ultrasonic atomization solution

NASA Astrophysics Data System (ADS)

Zaijin, Li; Liming, Hu; Ye, Wang; Ye, Yang; Hangyu, Peng; Jinlong, Zhang; Li, Qin; Yun, Liu; Lijun, Wang

2010-03-01

A novel process for the wet cleaning of GaAs surface is presented. It is designed for technological simplicity and minimum damage generated within the GaAs surface. It combines GaAs cleaning with three conditions consisting of (1) removal of thermodynamically unstable species and (2) surface oxide layers must be completely removed after thermal cleaning, and (3) a smooth surface must be provided. Revolving ultrasonic atomization technology is adopted in the cleaning process. At first impurity removal is achieved by organic solvents; second NH4OH:H2O2:H2O = 1:1:10 solution and HCl: H2O2:H2O = 1:1:20 solution in succession to etch a very thin GaAs layer, the goal of the step is removing metallic contaminants and forming a very thin oxidation layer on the GaAs wafer surface; NH4OH:H2O = 1:5 solution is used as the removed oxide layers in the end. The effectiveness of the process is demonstrated by the operation of the GaAs wafer. Characterization of the oxide composition was carried out by X-ray photoelectron spectroscopy. Metal-contamination and surface morphology was observed by a total reflection X-ray fluorescence spectroscopy and atomic force microscope. The research results show that the cleaned surface is without contamination or metal contamination. Also, the GaAs substrates surface is very smooth for epitaxial growth using the rotary ultrasonic atomization technology.

UHV-compatible magnetic material for atom optics

NASA Astrophysics Data System (ADS)

Hopkins, S. A.; Hinds, E. A.; Boshier, M. G.

Magnetic videotape is of great interest for trapping and guiding cold atomic vapors, but was hitherto considered unsuitable for manipulating Bose-Einstein condensates (BEC) because of the presumed evolution of gas under vacuum. We have studied the outgassing in vacuum of the most promising tape, Ampex 398 Betacam SP. We find that after cleaning in ethanol and baking for 200 h at 100 °C the magnetic patterns are undisturbed and the outgassing is remarkably small: 4×10-10 Torrls-1cm-2, due mostly to hydrogen. This makes the tape exceedingly attractive for manipulation of BEC.

STM observation of the chemical reaction of atomic hydrogen on the N-adsorbed Cu(001) surface

NASA Astrophysics Data System (ADS)

Hattori, Takuma; Yamada, Masamichi; Komori, Fumio

2017-01-01

Chemical reaction of atomic hydrogen with the N-adsorbed Cu(001) surfaces was investigated at room temperature by scanning tunnel microscopy. At the low exposure of atomic hydrogen, it reacted with the N atoms and turned to be the NH species on the surface. The reaction rate is proportional to the amount of the unreacted N atoms. By increasing the exposure of atomic hydrogen from this condition, the amount of nitrogen species on the surface decreased. This is attributed to the formation of ammonia and its desorption from the surface. The NH species on the surface turn to NH3 through the surface NH2 species by atomic hydrogen. Coexistence of the clean Cu surface enhances the rate of ammonia formation owing to atomic hydrogen migrating on the clean surface.

First principles study of gallium cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces.

PubMed

Yang, Rui; Rendell, Alistair P

2013-05-15

The use of gallium for cleaning hydrogen-contaminated Al2O3 surfaces is explored by performing first principles density functional calculations of gallium adsorption on a hydrogen-contaminated Al-terminated α-Al2O3(0001) surface. Both physisorbed and chemisorbed H-contaminated α-Al2O3(0001) surfaces with one monolayer (ML) gallium coverage are investigated. The thermodynamics of gallium cleaning are considered for a variety of different asymptotic products, and are found to be favorable in all cases. Physisorbed H atoms have very weak interactions with the Al2O3 surface and can be removed easily by the Ga ML. Chemisorbed H atoms form stronger interactions with the surface Al atoms. Bonding energy analysis and departure simulations indicate, however, that chemisorbed H atoms can be effectively removed by the Ga ML. Copyright © 2013 Wiley Periodicals, Inc.

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

Thimmaiah, Srinivasa; Taufour, Valentin; Iowa State Univ., Ames, IA

Bi 21.2(1)(Mn 1–xCo x ) 20 is a new metastable phase which is synthesized via Bi self-flux, adopts a highly fibrous morpholo-gy, and decomposes endothermically near 168 °C. It crystallizes in the orthorhombic space group Imma with unit cell parameters α = 19.067(4) Å, $b$ = 4.6071(10) Å and c = 11.583(4) Å, adopting a low-temperature modification of BiNi-type structure by forming columns along the b-axis. Wave-length-dispersive X-ray spectroscopy (WDS) confirms the presence of Co in the structure, which is found to be 7 at.%. In each column, the transition metal (T) and Bi atoms construct a double-walled nanotubular arrangementmore » of atoms around the disordered central Bi atoms. Electronic structure calculations (LMTO-ASA, LSDA) show that the calculated Fermi level falls into a pseudogap and also indicate a possible low-temperature magnetic ordering in the phase.« less

Neutron Diffraction Study Oxygen Dissolution Alpha(sub 2)-Ti3Al

NASA Technical Reports Server (NTRS)

Jones, Camille Y.; Luecke, William E.; Copland, Evan

2005-01-01

Rietveld refinements of neutron powder diffraction data on alpha(sub 2)-Ti3Al have been performed to determine the crystal structure as a function of interstitial oxygen (O) concentration for three alloys with a Ti/Al ratio of approximately equal to 2.34 and O concentrations of 0.25%, 3.99% and 7.71%. The structures of the allows are hexagonal in space group P6(sub 3)/mmc where Ti and Al atoms populate unique sites with excess Al at the Ti site and O atoms occupy octahedral interstitial sites surrounded by six Ti sites. The length of the c-axis was found to increase linearly as the O occupancy of the interstitial sites increased; this lattice lengthening effect was much less pronounced along the alpha axis. Correspondingly, the increases in the lengths of Ti-Al and Ti-Ti bonds with a major component of their direction parallel to the c-axis were roughly an order of magnitude greater than the increases in the lengths of Ti-al and Ti-Ti bonds more closely aligned with the alpha-axis. Densities calculated form the lattice parameters and occupancy factors fall in the range (4.118 plus or minus 0.004) grams per cubic centimeter to (4.194 plus or minus 0.004) grams per cubic centimeter, and exhibit a nearly linear increase with oxygen concentration. Measured densities of (4.113 plus or minus 0.001) grams per cubic centimeter, (4.146 plus or minus 0.009) grams per cubic centimeter, and (4.191 plus or minus 0.002) grams per cubic centimeter for these alloys agree with the results of the refinements.

Di-tert-butyl-bis(N-isopropyl-N-methyl-dithio-carbamato-κS,S')tin(IV).

PubMed

Muthalib, Amirah Faizah; Baba, Ibrahim; Samsudin, Mohd Wahid; Ng, Seik Weng

2010-03-03

The dithio-carbamate anions in the title compound, [Sn(C(4)H(9))(2)(C(5)H(10)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis. The crystal studied was a non-merohedral twin, the ratio of the twin components being 0.82 (1):0.18 (1).

Three Dimensional Imaging of Cold Atoms in a Magneto Optical Trap with a Light Field Microscope

DTIC Science & Technology

2017-09-14

dimensional (3D) volume of the atoms is reconstructed using a modeled point spread function (PSF), taking into consideration the low magnification (1.25...axis fluorescence image. Optical axis separation between two atom clouds is measured to a 100µm accuracy in a 3mm deep volume , with a 16µm in-focus...79 vi Page 4.5 Phase Term Effects on the 3D Volume

Magnetic Properties of Heavy Fermion Compound Ce5Si4 with Chiral Structure

NASA Astrophysics Data System (ADS)

Sato, Yoshiki J.; Shimizu, Yusei; Nakamura, Ai; Homma, Yoshiya; Li, Dexin; Maurya, Arvind; Honda, Fuminori; Aoki, Dai

2018-07-01

The low-temperature magnetic properties of Ce5Si4 with a chiral structure have been studied by electrical resistivity, heat capacity, and magnetization measurements using single-crystalline samples. It is found that Ce5Si4 is an antiferromagnet with moderately correlated electronic states. The resistivity decreases strongly under magnetic fields, indicating scaling behavior based on the Coqblin-Schrieffer model. The obtained characteristic energy scale of the Kondo effect is clearly anisotropic for the magnetic field H ∥ a-axis and H ∥ c-axis in the tetragonal structure, possibly related to the anisotropic antiferromagnetic phase. Furthermore, in the antiferromagnetic phase, a shoulderlike crossover anomaly is observed in C/T. A possible scenario is that non-ordered Ce atoms exist even below TN in this chiral system.

Electronic structure studies of adsorbate-induced surface reconstructions: oxygen on Rh(1 0 0)

NASA Astrophysics Data System (ADS)

Kirsch, Janet E.; Harris, Suzanne

2004-03-01

Solid-state Fenske-Hall band structure calculations have been used to study the electronic structure and bonding that occur on an "asymmetric" clock reconstructed Rh(1 0 0) surface with a half-monolayer of O atom adsorbates. The displacement of the top-layer Rh atoms on reconstructed O/Rh(1 0 0) is similar to that observed when a half-monolayer of C or N atoms adsorb onto clean Ni(1 0 0). Unlike the five-coordinate C or N adsorbates that adsorb into effectively coplanar sites on the Ni(1 0 0) surface, however, O atoms sit well above the Rh surface plane and occupy three-coordinate adsorption sites. The results of these calculations show that the asymmetric clock reconstruction of O/Rh(1 0 0) increases the negative charge localized on the highly electronegative O atoms and strengthens the O-Rh bonding relative to an unreconstructed surface. This suggests that, in contrast to the C(N)/Ni(1 0 0) clock, which appears to be driven primarily by the restoration of metal-metal bonding, the asymmetric O/Rh(1 0 0) clock reconstruction is driven by the optimization of the O atom bonding environment. Comparisons of the O/Rh(1 0 0) and C(N, O)/Ni(1 0 0) surfaces further indicate that the electronegativity and electron count of the adsorbed species, as well as the electron count and physical size of the metal, all play a role in determining the preferred atomic geometries of these adsorbate-covered transition metal surfaces.

4-(Di­methyl­amino)­pyridinium trichlorido[4-(di­methyl­amino)­pyridine-κN]cobaltate(II)

PubMed Central

Guenifa, Fatiha; Hadjadj, Nasreddine; Zeghouan, Ouahida; Bendjeddou, Lamia; Merazig, Hocine

2013-01-01

In the anion of the title compound, (C7H11N2)[CoCl3(C7H10N2)], the CoII ion is coordinated by one N atom from a 4-(di­methyl­amino)­pyridine (DMAP) ligand and three Cl atoms, forming a CoNCl3 polyhedron with a distorted tetra­hedral geometry. In the crystal, cations and anions are linked via weak N—H⋯Cl and C—H⋯Cl hydrogen bonds. Double layers of complex anions stack along the b- axis direction, which alternate with double layers of 4-(di­methyl­amino)-pyridinium cations. PMID:24046560

Tetra­kis(1,1,1-trifluoro­acetyl­acetonato-κ2 O,O′)hafnium(IV) toluene disolvate

PubMed Central

Viljoen, J. Augustinus; Muller, Alfred; Roodt, Andreas

2008-01-01

In the title compound, [Hf(C5H4F3O2)4]·2C7H8, the HfIV atom, lying on a twofold rotation axis, is coordinated by eight O atoms from four 1,1,1-trifluoro­acetyl­acetonate ligands with an average Hf—O distance of 2.173 (1) Å and O—Hf—O bite angles of 75.69 (5) and 75.54 (5)°. The coordination polyhedron shows a slightly distorted Archimedean square antiprismatic geometry. The asymmetric unit contains a toluene solvent mol­ecule. The crystal structure involves C—H⋯.F hydrogen bonds. PMID:21202519

Bromidotetra-kis-(1H-2-ethyl-5-methyl-imidazole-κN)copper(II) bromide.

PubMed

Godlewska, Sylwia; Baranowska, Katarzyna; Socha, Joanna; Dołęga, Anna

2011-12-01

The Cu(II) ion in the title compound, [CuBr(C(6)H(10)N(2))(4)]Br, is coordinated in a square-based-pyramidal geometry by the N atoms of four imidazole ligands and a bromide anion in the apical site. Both the Cu(II) and Br(-) atoms lie on a crystallographic fourfold axis. In the crystal, the [CuBr(C(6)H(10)N(2))(4)](+) complex cations are linked to the uncoordinated Br(-) anions (site symmetry [Formula: see text]) by N-H⋯Br hydrogen bonds, generating a three-dimensional network. The ethyl group of the imidazole ligand was modelled as disordered over two orientations with occupancies of 0.620 (8) and 0.380 (8).

Three axis vector atomic magnetometer utilizing polarimetric technique

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

Pradhan, Swarupananda, E-mail: spradhan@barc.gov.in, E-mail: pradhans75@gmail.com

2016-09-15

The three axis vector magnetic field measurement based on the interaction of a single elliptically polarized light beam with an atomic system is described. The magnetic field direction dependent atomic responses are extracted by the polarimetric detection in combination with laser frequency modulation and magnetic field modulation techniques. The magnetometer geometry offers additional critical requirements like compact size and large dynamic range for space application. Further, the three axis magnetic field is measured using only the reflected signal (one polarization component) from the polarimeter and thus can be easily expanded to make spatial array of detectors and/or high sensitivity fieldmore » gradient measurement as required for biomedical application.« less

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-phenyl-prop-2-en-1-one.

PubMed

Praveen, Aletti S; Yathirajan, Hemmige S; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard

2012-04-01

In the title compound, C(15)H(9)Cl(2)FO, the F atom shows positional disorder over two positions, with site-occupancy factors of 0.747 (4) and 0.253 (4). The dihedral angle between the rings is 86.37 (10)°. In the crystal, C-H⋯O contacts connect the mol-ecules into chains along the c axis. The shortest inter-centroid distance between two aromatic systems is 3.6686 (12) Å and is apparent between the halogenated rings.

(Nitrato-κ2 O,O′)bis­(1,10-phenanthroline-κ2 N,N′)copper(II) tricyano­methanide

PubMed Central

Lacková, Katarína; Potočňák, Ivan

2012-01-01

The title compound, [Cu(NO3)(C12H8N2)2][C(CN)3], is formed of discrete [Cu(NO3)(phen)2]+ complex cations (phen is 1,10-phenanthroline) and C(CN)3 − counter-anions. The CuII atom has an asymmetric tetragonal–bipyramidal (4 + 1+1) stereochemistry with a pseudo-C 2 symmetry axis bis­ecting the nitrate ligand and passing through the CuII atom between the two phen ligands. The four N atoms of the phen ligands coordinate to the CuII atom with Cu—N distances in the range 1.974 (2)–2.126 (2) Å, while the two O atoms coordinate at substanti­ally different distances [2.154 (2) and 2.586 (2) Å]. The structure is stabilized by C—H⋯O hydrogen bonds and weak π–π inter­actions between nearly parallel benzene and pyridine rings of two adjacent phen mol­ecules, with centroid–centroid distances of 3.684 (2) and 3.6111 (2) Å, and between π-electrons of the tricyano­methanide anion and the pyridine or benzene rings [N⋯(ring centroid) distances = 3.553 (3)–3.875 (3) Å]. PMID:23468758

2-(4-Meth-oxy-phen-yl)-1-pentyl-4,5-di-phenyl-1H-imidazole.

PubMed

Simpson, Jim; Mohamed, Shaaban K; Marzouk, Adel A; Talybov, Avtandil H; Abdelhamid, Antar A

2013-01-01

The title compound, C27H28N2O, is a lophine (2,4,5-triphenyl-1H-imidazole) derivative with an n-pentyl chain on the amine N atom and a 4-meth-oxy substituent on the benzene ring. The two phenyl and meth-oxy-benzene rings are inclined to the imidazole ring at angles of 25.32 (7), 76.79 (5) and 35.42 (7)°, respectively, while the meth-oxy substituent lies close to the plane of its benzene ring, with a maximum deviation of 0.126 (3) Å for the meth-oxy C atom. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R2(2)(22) loops. These dimers are stacked along the a-axis direction.

Corymbolone.

PubMed

Burrett, Stacey; Taylor, Dennis K; Tiekink, Edward R T

2014-07-01

The title compound, C15H24O2 [systematic name: (4S,4aR,6R,8aR)-4a-hy-droxy-4,8a-dimethyl-6-(prop-1-en-2-yl)octahydro-naphthalen-1(2H)-one], features two edge-shared six-membered rings with the hydroxyl and methyl substituents at this bridge being trans. One adopts a flattened chair conformation with the C atoms bearing the carbonyl and methyl substituents lying 0.5227 (16) and 0.6621 (15) Å, respectively, above and below the mean plane through the remaining four C atoms (r.m.s. deviation = 0.0145 Å). The second ring, bearing the prop-1-en-2-yl group, has a chair conformation. Supra-molecular helical chains along the b axis are found in the crystal packing, which are sustained by hy-droxy-carbonyl O-H⋯O hydrogen bonding.

In situ triaxial magnetic field compensation for the spin-exchange-relaxation-free atomic magnetometer.

PubMed

Fang, Jiancheng; Qin, Jie

2012-10-01

The spin-exchange-relaxation-free (SERF) atomic magnetometer is an ultra-high sensitivity magnetometer, but it must be operated in a magnetic field with strength less than about 10 nT. Magnetic field compensation is an effective way to shield the magnetic field, and this paper demonstrates an in situ triaxial magnetic field compensation system for operating the SERF atomic magnetometer. The proposed hardware is based on optical pumping, which uses some part of the SERF atomic magnetometer itself, and the compensation method is implemented by analyzing the dynamics of the atomic spin. The experimental setup for this compensation system is described, and with this configuration, a residual magnetic field of strength less than 2 nT (±0.38 nT in the x axis, ±0.43 nT in the y axis, and ±1.62 nT in the z axis) has been achieved after compensation. The SERF atomic magnetometer was then used to verify that the residual triaxial magnetic fields were coincident with what were achieved by the compensation system.

Crystal structure of 2-((1E)-{2-[bis-(2-methyl-benzyl-sulfan-yl)methyl-idene]hydrazin-1-yl-idene}meth-yl)-6-meth-oxy-phenol.

PubMed

Yusof, Enis Nadia Md; Ravoof, Thahira Begum S A; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R T

2015-04-01

In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å). One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3) and 70.06 (3)° with the central plane, and 63.28 (4)° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7)°. The S2C=N, N-N and N-N=C bond lengths of 1.2919 (19), 1.4037 (17) and 1.2892 (19) Å, respectively, suggest limited conjugation over these atoms; the configuration about the N-N=C bond is E. An intra-molecular O-H⋯N hydrogen bond is noted. In the crystal, phen-yl-meth-oxy C-H⋯O and phen-yl-phenyl C-H⋯π inter-actions lead to supra-molecular double chains parallel to the b axis. These are connected into a layer via meth-yl-phenyl C-H⋯π inter-actions, and layers stack along the a axis, being connected by weak π-π inter-actions between phenyl rings [inter-centroid distance = 3.9915 (9) Å] so that a three-dimensional architecture ensues.

SURVEY OF AIR AND GAS CLEANING OPERATIONS

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

Morgenthaler, A.C.

1959-09-01

An informative summary of air and gas cleaning operations in the Chemicai Processing Department of the Hanfor Atomic Products Operation, Richland, Washington, is presented. Descriptlons of the fundamental components of cleaning systems, their applications, and cost information are included. (R.G.G.)

Removal of Biologically Active Organic Contaminants using Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce A. (Inventor); Banks, Michael A. (Inventor); Banks, Eric B. (Inventor)

2003-01-01

Biomedical devices that are to come into contact with living tissue, such as prosthetic and other implants for the human body and the containers used to store and transport them, are together cleaned of non-living, but biologically active organic materials, including endotoxins such as lipopolysaccharides, and assembled into a hermetically sealed package without recontamination. This is achieved by cleaning both the device and package components together in an apparatus, which includes a hermetically sealed chamber, in which they are contacted with atomic oxygen which biocleans them, by oxidizing the biologically active organic materials. The apparatus also includes means for manipulating the device and container and hermetically sealing the cleaned device into the cleaned container to form the package. A calibrated witness coupon visually indicates whether or not the device and container have received enough exposure to the atomic oxygen to have removed the organic materials from their surfaces. Gamma radiation is then used to sterilize the device in the sealed container.

Di-tert-butyl­bis(N-isopropyl-N-methyl­dithio­carbamato-κ2 S,S′)tin(IV)

PubMed Central

Muthalib, Amirah Faizah; Baba, Ibrahim; Samsudin, Mohd Wahid; Ng, Seik Weng

2010-01-01

The dithio­carbamate anions in the title compound, [Sn(C4H9)2(C5H10NS2)2], chelate to the SnIV atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol­ecule lies across a twofold rotation axis. The crystal studied was a non-merohedral twin, the ratio of the twin components being 0.82 (1):0.18 (1). PMID:21580471

Crystal structure of the co-crystal fac-tri-aqua-tris(thio-cyanato-κN)iron(III)-2,3-di-methyl-pyrazine (1/3).

PubMed

Kucheriv, Olesia I; Shylin, Sergii I; Ilina, Tetiana A; Dechert, Sebastian; Gural'skiy, Il'ya A

2015-04-01

In the crystal of the title compound, [Fe(NCS)3(H2O)3]·3C6H8N2, the Fe(III) cation is located on a threefold rotation axis and is coordinated by three N atoms of the thiocyanate anions and three water mol-ecules in a fac arrangement, forming a slightly distorted N3O3 octa-hedron. Stabilization within the crystal structure is provided by O-H⋯N hydrogen bonds; the H atoms from coordinating water mol-ecules act as donors to the N atoms of guest 2,3-di-methyl-pyrazine mol-ecules, leading to a three-dimensional supra-molecular framework.

Surface passivation of nano-textured fluorescent SiC by atomic layer deposited TiO2

NASA Astrophysics Data System (ADS)

Lu, Weifang; Ou, Yiyu; Jokubavicius, Valdas; Fadil, Ahmed; Syväjärvi, Mikael; Petersen, Paul Michael; Ou, Haiyan

2016-07-01

Nano-textured surfaces have played a key role in optoelectronic materials to enhance the light extraction efficiency. In this work, morphology and optical properties of nano-textured SiC covered with atomic layer deposited (ALD) TiO2 were investigated. In order to obtain a high quality surface for TiO2 deposition, a three-step cleaning procedure was introduced after RIE etching. The morphology of anatase TiO2 indicates that the nano-textured substrate has a much higher surface nucleated grain density than a flat substrate at the beginning of the deposition process. The corresponding reflectance increases with TiO2 thickness due to increased surface diffuse reflection. The passivation effect of ALD TiO2 thin film on the nano-textured fluorescent 6H-SiC sample was also investigated and a PL intensity improvement of 8.05% was obtained due to the surface passivation.

Cocrystallization of adamantane-1,3-dicarboxylic acid and 4,4'-bipyridine.

PubMed

Pan, Yue; Li, Kunhao; Bi, Wenhua; Li, Jing

2008-02-01

The cocrystallization of adamantane-1,3-dicarboxylic acid (adc) and 4,4'-bipyridine (4,4'-bpy) yields a unique 1:1 cocrystal, C(12)H(16)O(4).C(10)H(8)N(2), in the C2/c space group, with half of each molecule in the asymmetric unit. The mid-point of the central C-C bond of the 4,4'-bpy molecule rests on a center of inversion, while the adc molecule straddles a twofold rotation axis that passes through two of the adamantyl C atoms. The constituents of this cocrystal are joined by hydrogen bonds, the stronger of which are O-H...N hydrogen bonds [O...N = 2.6801 (17) A] and the weaker of which are C-H...O hydrogen bonds [C...O = 3.367 (2) A]. Alternate adc and 4,4'-bpy molecules engage in these hydrogen bonds to form zigzag chains. In turn, these chains are linked through pi-pi interactions along the c axis to generate two-dimensional layers. These layers are neatly packed into a stable crystalline three-dimensional form via weak C-H...O hydrogen bonds [C...O = 3.2744 (19) A] and van der Waals attractions.

Phonon-induced topological transition to a type-II Weyl semimetal

DOE PAGES

Wang, Lin-Lin; Jo, Na Hyun; Wu, Yun; ...

2017-04-11

Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied here, as exemplified in NbNiTe 2, the interplay of crystal symmetry, atomic displacements (lattice vibration), band degeneracy, and band topology. For the NbNiTe 2 structure in space-group 53 (Pmna)$-$ having an inversion center arising from two glide planes and one mirror plane with a two-fold rotation and screw axis$-$a full gap opening exists between two band manifolds near the Fermi energy. Upon atomic displacements by optical phonons, the symmetry lowers to space-group 28 (Pma2), eliminating one glide plane along c, the associated rotation andmore » screw axis, and the inversion center. As a result, 20 Weyl points emerge, including four type-IIWeyl points in the Γ-X direction at the boundary between a pair of adjacent electron and hole bands. Thus, optical phonons may offer control of the transition to a Weyl fermion state.« less

MicroED Structure of Au146(p-MBA)57 at Subatomic Resolution Reveals a Twinned FCC Cluster.

PubMed

Vergara, Sandra; Lukes, Dylan A; Martynowycz, Michael W; Santiago, Ulises; Plascencia-Villa, Germán; Weiss, Simon C; de la Cruz, M Jason; Black, David M; Alvarez, Marcos M; López-Lozano, Xochitl; Barnes, Christopher O; Lin, Guowu; Weissker, Hans-Christian; Whetten, Robert L; Gonen, Tamir; Yacaman, Miguel Jose; Calero, Guillermo

2017-11-16

Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. Herein we present the structure of the largest aqueous gold cluster, Au 146 (p-MBA) 57 (p-MBA: para-mercaptobenzoic acid), solved by electron micro-diffraction (MicroED) to subatomic resolution (0.85 Å) and by X-ray diffraction at atomic resolution (1.3 Å). The 146 gold atoms may be decomposed into two constituent sets consisting of 119 core and 27 peripheral atoms. The core atoms are organized in a twinned FCC structure, whereas the surface gold atoms follow a C 2 rotational symmetry about an axis bisecting the twinning plane. The protective layer of 57 p-MBAs fully encloses the cluster and comprises bridging, monomeric, and dimeric staple motifs. Au 146 (p-MBA) 57 is the largest cluster observed exhibiting a bulk-like FCC structure as well as the smallest gold particle exhibiting a stacking fault.

MicroED structure of Au146(p-MBA)57 at subatomic resolution reveals a twinned FCC cluster

PubMed Central

Vergara, Sandra; Lukes, Dylan A.; Martynowycz, Michael W.; Santiago, Ulises; Plascencia-Villa, German; Weiss, Simon C.; de la Cruz, M. Jason; Black, David M.; Alvarez, Marcos M.; Lopez-Lozano, Xochitl; Barnes, Christopher O.; Lin, Guowu; Weissker, Hans-Christian; Whetten, Robert L.; Gonen, Tamir; Jose-Yacaman, Miguel; Calero, Guillermo

2018-01-01

Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. Herein we present the structure of the largest aqueous gold cluster, Au146(p-MBA)57 (p-MBA: para-mercaptobenzoic acid), solved by electron diffraction (MicroED) to subatomic resolution (0.85 Å) and by X-ray diffraction at atomic resolution (1.3 Å). The 146 gold atoms may be decomposed into two constituent sets consisting of 119 core and 27 peripheral atoms. The core atoms are organized in a twinned FCC structure whereas the surface gold atoms follow a C2 rotational symmetry about an axis bisecting the twinning plane. The protective layer of 57 p-MBAs fully encloses the cluster and comprises bridging, monomeric, and dimeric staple motifs. Au146(p-MBA)57 is the largest cluster observed exhibiting a bulk-like FCC structure as well as the smallest gold particle exhibiting a stacking fault. PMID:29072840

29Si-NMR study of magnetic anisotropy and hyperfine interactions in the uranium-bsed ferromagnet UNiSi2

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

Sakai, Hironori; Baek, Seung H; Bauer, Eric D

2009-01-01

UNiSi{sub 2} orders ferromagnetically below T{sub Curie} = 95 K. This material crystallizes in the orthorhombic CeNiSi{sub 2}-type structure. The uranium atoms form double-layers, which are stacked along the crystallographic b axis (the longest axis). From magnetization measurement the easy (hard) magnetization axis is found to be the c axis (b axis). {sup 29}Si-NMR measurements have been performed in the paramagnetic state. In UNiSi{sub 2}, two crystallographic Si sites exist with orthorhombic local symmetry. The Knight shifts on each Si site have been estimated from the spectra of random and oriented powders. The transferred hyperfine couplings have been also derived.more » It is found that the transferred hyperfine coupling constants on each Si site are nearly isotropic, and that their Knight shift anisotropy comes from that of the bulk susceptibility. The nuclear-spin lattice relaxation rate 1/T{sub 1} shows temperature-independent behavior, which indicates the existence of localized 5f electron.« less

A comprehensive picture in the view of atomic scale on piezoelectricity of ZnO tunnel junctions: The first principles simulation

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

Zhang, Genghong; Zhu, Jia; Jiang, Gelei

Piezoelectricity is closely related with the performance and application of piezoelectric devices. It is a crucial issue to understand its detailed fundamental for designing functional devices with more peculiar performances. Basing on the first principles simulations, the ZnO piezoelectric tunnel junction is taken as an example to systematically investigate its piezoelectricity (including the piezopotential energy, piezoelectric field, piezoelectric polarization and piezocharge) and explore their correlation. The comprehensive picture of the piezoelectricity in the ZnO tunnel junction is revealed at atomic scale and it is verified to be the intrinsic characteristic of ZnO barrier, independent of its terminated surface but dependentmore » on its c axis orientation and the applied strain. In the case of the ZnO c axis pointing from right to left, an in-plane compressive strain will induce piezocharges (and a piezopotential energy drop) with positive and negative signs (negative and positive signs) emerging respectively at the left and right terminated surfaces of the ZnO barrier. Meanwhile a piezoelectric polarization (and a piezoelectric field) pointing from right to left (from left to right) are also induced throughout the ZnO barrier. All these piezoelectric physical quantities would reverse when the applied strain switches from compressive to tensile. This study provides an atomic level insight into the fundamental behavior of the piezoelectricity of the piezoelectric tunnel junction and should have very useful information for future designs of piezoelectric devices.« less

Atom probe tomography evaporation behavior of C-axis GaN nanowires: Crystallographic, stoichiometric, and detection efficiency aspects

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

Diercks, David R., E-mail: ddiercks@mines.edu; Gorman, Brian P.; Kirchhofer, Rita

2013-11-14

The field evaporation behavior of c-axis GaN nanowires was explored in two different laser-pulsed atom probe tomography (APT) instruments. Transmission electron microscopy imaging before and after atom probe tomography analysis was used to assist in reconstructing the data and assess the observed evaporation behavior. It was found that the ionic species exhibited preferential locations for evaporation related to the underlying crystal structure of the GaN and that the species which evaporated from these locations was dependent on the pulsed laser energy. Additionally, the overall stoichiometry measured by APT was significantly correlated with the energy of the laser pulses. At themore » lowest laser energies, the apparent composition was nitrogen-rich, while higher laser energies resulted in measurements of predominantly gallium compositions. The percent of ions detected (detection efficiency) for these specimens was found to be considerably below that shown for other materials, even for laser energies which produced the expected Ga:N ratio. The apparent stoichiometry variation and low detection efficiency appear to be a result of evaporation of Ga ions between laser pulses at the lowest laser energies and evaporation of neutral N{sub 2} species at higher laser energies. All of these behaviors are tied to the formation of nitrogen-nitrogen bonds on the tip surface, which occurred under all analysis conditions. Similar field evaporation behaviors are therefore expected for other materials where the anionic species readily form a strong diatomic bond.« less

Bromido({2-[2-(diphenyl­phosphan­yl)benzyl­idene]hydrazin-1-yl­idene}(4-meth­oxy­anilino)methane­thiol­ato)palladium(II) acetone monosolvate

PubMed Central

Mokthar, Khalisah Asilah; Shamsuddin, Mustaffa; Rosli, Mohd Mustaqim; Fun, Hoong-Kun

2012-01-01

In the title compound, [PdBr(C27H23N3OPS)]·C3H6O, the coordination geometry about the PdII atom is distorted square-planar, arising from the attached Br, S, P and N atoms (N and Br are trans), the maximum deviation from the plane being 0.2053 (4) Å for the N atom. The three benzene rings attached to the P atom make dihedral angles of 69.78 (7), 87.05 (7) and 77.50 (7)° with each other. An intra­molecular C—H⋯N hydrogen bond forms an S(6) ring motif. In the crystal, the complex mol­ecules form infinite chains along the a-axis direction through C—H⋯Br inter­actions, and a C—H⋯O inter­action links the main mol­ecule with the acetone solvent mol­ecule. PMID:22807805

Crystal structure of ammonium/potassium trans-bis­(N-methyl­iminodi­acetato-κ3 O,N,O′)chromate(III) from synchrotron data

PubMed Central

Moon, Dohyun; Choi, Jong-Ha

2016-01-01

The structure of the title compound, [(NH4)0.8K0.2][Cr(C5H7NO4)2] (C5H7NO4 is methyl­iminodi­acetate; mida), has been determined from synchrotron data. The CrIII atom is located on a centre of symmetry and is coordinated by two N atoms and four O atoms of two facially arranged tridentate mida ligands, displaying a slightly distorted octa­hedral coordination environment. The Cr—N and mean Cr—O bond lengths are 2.0792 (14) and 1.958 (14) Å, respectively. The cation site is located on a twofold rotation axis and shows occupational disorder, being occupied by ammonium and potassium cations in a 0.8:0.2 ratio. In the crystal, inter­molecular hydrogen bonds involving the N—H groups of the ammonium cation as donor and the two non-coordinating O atoms of the carboxyl­ate group as acceptor groups consolidate the three-dimensional packing. PMID:27536411

Two-point motional Stark effect diagnostic for Madison Symmetric Torus

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

Ko, J.; Den Hartog, D. J.; Caspary, K. J.

2010-10-15

A high-precision spectral motional Stark effect (MSE) diagnostic provides internal magnetic field measurements for Madison Symmetric Torus (MST) plasmas. Currently, MST uses two spatial views - on the magnetic axis and on the midminor (off-axis) radius, the latter added recently. A new analysis scheme has been developed to infer both the pitch angle and the magnitude of the magnetic field from MSE spectra. Systematic errors are reduced by using atomic data from atomic data and analysis structure in the fit. Reconstructed current density and safety factor profiles are more strongly and globally constrained with the addition of the off-axis radiusmore » measurement than with the on-axis one only.« less

CFD Growth of 3C-SiC on 4H/6H Mesas

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Trunek, Andrew J.; Spry, David J.; Powell, J. Anthony; Du, Hui; Skowronski, Marek; Huang, XianRong; Dudley, Michael

2006-01-01

This article describes growth and characterization of the highest quality reproducible 3C-SiC heteroepitaxial films ever reported. By properly nucleating 3C-SiC growth on top of perfectly on-axis (0001) 4H-SiC mesa surfaces completely free of atomic scale steps and extended defects, growth of 3C-SiC mesa heterofilms completely free of extended crystal defects can be achieved. In contrast, nucleation and growth of 3C-SiC mesa heterofilms on top of 4H-SiC mesas with atomic-scale steps always results in numerous observable dislocations threading through the 3C-SiC epilayer. High-resolution X-ray diffraction and transmission electron microscopy measurements indicate non-trivial in-plane lattice mismatch between the 3C and 4H layers. This mismatch is somewhat relieved in the step-free mesa case via misfit dislocations confined to the 3C/4H interfacial region without dislocations threading into the overlying 3C-SiC layer. These results indicate that the presence or absence of steps at the 3C/4H heteroepitaxial interface critically impacts the quality, defect structure, and relaxation mechanisms of single-crystal heteroepitaxial 3C-SiC films.

Effect of Ar{sup +} ion irradiation on the microstructure of pyrolytic carbon

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

Feng, Shanglei; Zhang, Dongsheng; Yang, Xinmei

2015-03-21

Pyrolytic carbon (PyC) coatings prepared by chemical vapor deposition were irradiated by 300 keV Ar{sup +} ions. Then, atomic force microscopy, synchrotron-based grazing incidence X-ray diffraction, Raman spectroscopy, X-ray photoemission spectroscopy, and transmission electron microscopy were employed to study how Ar{sup +} irradiation affects the microstructure of PyC, including the microstructural damage mechanisms and physics driving these phenomena. The 300 keV Ar{sup +} ion irradiation deteriorated the structure along the c-axis, which increased the interlayer spacing between graphene layers. With increasing irradiation dose, the density of defect states on the surface of PyC coating increases, and the basal planes gradually loses theirmore » initial ordering resulting in breaks in the lattice and turbulence at the peak damage dose reaches 1.58 displacement per atom (dpa). Surprisingly, the PyC becomes more textured as it becomes richer in structural defects with increasing irradiation dose.« less

Intrinsic pinning and the critical current scaling of clean epitaxial Fe(Se,Te) thin films

NASA Astrophysics Data System (ADS)

Iida, Kazumasa; Hänisch, Jens; Reich, Elke; Kurth, Fritz; Hühne, Ruben; Schultz, Ludwig; Holzapfel, Bernhard; Ichinose, Ataru; Hanawa, Masafumi; Tsukada, Ichiro; Schulze, Michael; Aswartham, Saicharan; Wurmehl, Sabine; Büchner, Bernd

2013-03-01

We report on the transport properties of clean, epitaxial Fe(Se,Te) thin films prepared on Fe-buffered MgO (001) single crystalline substrates by pulsed laser deposition. Near Tc a steep slope of the upper critical field for H||ab was observed (74.1 T/K), leading to a very short out-of-plane coherence length, ξc(0), of 0.2 nm, yielding 2ξc(0)≈0.4nm. This value is shorter than the interlayer distance (0.605 nm) between the Fe-Se(Te) planes, indicative of modulation of the superconducting order parameter along the c axis. An inverse correlation between the power law exponent N of the electric field-current density(E-J) curve and the critical current density Jc has been observed at 4 K, when the orientation of H was close to the ab plane. These results prove the presence of intrinsic pinning in Fe(Se,Te). A successful scaling of the angular dependent Jc and the corresponding exponent N can be realized by the anisotropic Ginzburg Landau approach with appropriate Γ values 2˜3.5. The temperature dependence of Γ behaves almost identically to that of the penetration depth anisotropy.

Bromidotetra­kis­(1H-2-ethyl-5-methyl­imidazole-κN 3)copper(II) bromide

PubMed Central

Godlewska, Sylwia; Baranowska, Katarzyna; Socha, Joanna; Dołęga, Anna

2011-01-01

The CuII ion in the title compound, [CuBr(C6H10N2)4]Br, is coordinated in a square-based-pyramidal geometry by the N atoms of four imidazole ligands and a bromide anion in the apical site. Both the CuII and Br− atoms lie on a crystallographic fourfold axis. In the crystal, the [CuBr(C6H10N2)4]+ complex cations are linked to the uncoordinated Br− anions (site symmetry ) by N—H⋯Br hydrogen bonds, generating a three-dimensional network. The ethyl group of the imidazole ligand was modelled as disordered over two orientations with occupancies of 0.620 (8) and 0.380 (8). PMID:22199662

A multinuclear solid-state NMR study of the dimethyltin chalcogenides ((CH 3) 2SnE) 3, E  S,Se,Te

NASA Astrophysics Data System (ADS)

Gay, Ian D.; Jones, C. H. W.; Sharma, R. D.

The solid-state NMR spectra, measured using MAS, are reported for 13C, 119Sn, 77Se, and 125Te in the compounds (Me 2SnE) 3, E  S, Se, or Te. For ((CH 3) 2SnS) 3, tetragonal, three inequivalent carbons and two inequivalent tins are observed consistent with a reinterpretation of the crystal structure data of this compound which shows a twofold axis through opposing tin and sulfur atoms, the molecule being in a twisted-boat conformation. For the monoclinic form six inequivalent carbons and three inequivalent tins were observed. Chemical shifts for 13C and 119Sn and the magnitudes of the 2JSn Sn coupling constants are reported. The tetragonal forms of ((CH 3) 2SnSe) 3 and ((CH 3) 2SnTe) 3 show the presence of two inequivalent tin and chalcogen atoms and three inequivalent carbons, again consistent with a twofold axis. In these compounds it is possible to identify the three different observed single-bond coupling constants with the distinct crystallographically determined tin-chalcogen bonds. The 13C, 119Sn, 77Se, and 125Te chemical shifts are reported, together with the magnitude of 1JSn E (E  Se or Te). In addition to isotropic shifts and couplings, chemical-shift anisotropies are reported for Sn, Se, and Te.

Bis(2-{2-[2-(benzyl­carbamo­yl)phen­oxy]acetamido}­eth­yl)ammonium nitrate ethanol disolvate

PubMed Central

Liu, Jiaji; Tang, Xiaoliang; Lu, Zhengdan; Zhang, Guolin; Liu, Weisheng

2011-01-01

In the title compound, C36H40N5O6 +·NO3 −·2C2H5OH, the nitrate anion is disordered over the two orientations of equal occupancy while the solvent mol­ecule reveals large displacement parameters. The cation is formed by protonation of the N atom of a secondary amine in the middle of the flexible chain and the whole compound has crystallographically imposed C-2 symmetry with the crystallographic b axis. An O atom of the nitrate anion links the acidic H atoms of the cation via N—H⋯O hydrogen bonding. In addition, neighbouring cations are connected by inter­molecular N—H⋯O hydrogen bonds and π–π inter­actions between the benzamide groups of the cations [centroid–centroid distance = 4.000 (3) Å], forming a chain along [001]. The ethanol solvent mol­ecules are arranged on the side of the chain through O—H⋯O hydrogen bonds. PMID:21522705

Comparing an Atomic Model or Structure to a Corresponding Cryo-electron Microscopy Image at the Central Axis of a Helix.

PubMed

Zeil, Stephanie; Kovacs, Julio; Wriggers, Willy; He, Jing

2017-01-01

Three-dimensional density maps of biological specimens from cryo-electron microscopy (cryo-EM) can be interpreted in the form of atomic models that are modeled into the density, or they can be compared to known atomic structures. When the central axis of a helix is detectable in a cryo-EM density map, it is possible to quantify the agreement between this central axis and a central axis calculated from the atomic model or structure. We propose a novel arc-length association method to compare the two axes reliably. This method was applied to 79 helices in simulated density maps and six case studies using cryo-EM maps at 6.4-7.7 Å resolution. The arc-length association method is then compared to three existing measures that evaluate the separation of two helical axes: a two-way distance between point sets, the length difference between two axes, and the individual amino acid detection accuracy. The results show that our proposed method sensitively distinguishes lateral and longitudinal discrepancies between the two axes, which makes the method particularly suitable for the systematic investigation of cryo-EM map-model pairs.

Comparing an Atomic Model or Structure to a Corresponding Cryo-electron Microscopy Image at the Central Axis of a Helix

PubMed Central

Zeil, Stephanie; Kovacs, Julio; Wriggers, Willy

2017-01-01

Abstract Three-dimensional density maps of biological specimens from cryo-electron microscopy (cryo-EM) can be interpreted in the form of atomic models that are modeled into the density, or they can be compared to known atomic structures. When the central axis of a helix is detectable in a cryo-EM density map, it is possible to quantify the agreement between this central axis and a central axis calculated from the atomic model or structure. We propose a novel arc-length association method to compare the two axes reliably. This method was applied to 79 helices in simulated density maps and six case studies using cryo-EM maps at 6.4–7.7 Å resolution. The arc-length association method is then compared to three existing measures that evaluate the separation of two helical axes: a two-way distance between point sets, the length difference between two axes, and the individual amino acid detection accuracy. The results show that our proposed method sensitively distinguishes lateral and longitudinal discrepancies between the two axes, which makes the method particularly suitable for the systematic investigation of cryo-EM map–model pairs. PMID:27936925

Crystal structure of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O with isolated boron triangles

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

Topnikova, A. P.; Belokoneva, E. L., E-mail: elbel@geol.msu.ru; Dimitrova, O. V.

2016-11-15

Crystals of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O were prepared by hydrothermal synthesis. The crystals are orthorhombic, a = 7.2295(7) Å, b = 11.2523(8) Å, c = 5.1285(6) Å, Z = 2, sp. gr. C2mm (Amm2), R = 0.0253. The formula of the compound was derived from the structure determination. The Ce and Na atoms are coordinated by nine and six O atoms, respectively. The Ce position is split, and a small amount of Ce is incorporated into the Na1 site with the isomorphous substitution for Na. The anionic moieties exist as isolatedmore » BO{sub 3} and BO{sub 2}(OH) triangles. The planes of the BO{sub 2}(OH) triangles with mm2 symmetry are parallel to the ab plane. The planes of the BO{sub 3} triangles with m symmetry are perpendicular to the ab plane and are rotated in a diagonal way. The splitting of the Ce positions and the polar arrangement of the BO{sub 2}(OH) triangles, water molecules, and Na atoms are observed along the polar a axis. The new structure is most similar to the new borate NaCa{sub 4}[BO{sub 3}]{sub 3} (sp. gr. Ama2), in which triangles of one type are arranged in a polar fashion along the c axis. Weak nonlinear-optical properties of both polar borates are attributed to the quenching of the second-harmonic generation due to the mutually opposite orientation of two-thirds of B triangles in the unit cell.« less

Atomic Level Cleaning of Poly Methyl Methacrylate Residues from the Graphene Surface Using Radiolized Water at High Temperatures (Postprint)

DTIC Science & Technology

2017-09-05

AFRL-RX-WP-JA-2017-0321 ATOMIC LEVEL CLEANING OF POLY-METHYL- METHACRYLATE RESIDUES FROM THE GRAPHENE SURFACE USING RADIOLIZED WATER AT...N. Zakharov and Eric A. Stach Brookhaven National Laboratory Jennifer Carpena-Nunez National Research Council 9 March 2017 Interim Report...Distribution Statement A. Approved for public release: distribution unlimited. © 2017 AIP PUBLISHING (STINFO COPY) AIR FORCE RESEARCH

Crystal structure of ammonium bis­(pyridine-2,6-di­carboxyl­ato-κ3 O,N,O′)chromate(III) from synchrotron data

PubMed Central

Moon, Dohyun; Choi, Jong-Ha

2015-01-01

The structure of the title compound, (NH4)[Cr(pydc)2] (pydc is pyridine-2,6-di­carboxyl­ate, C7H3NO4), has been determined from synchrotron data. The CrIII ion and the N atom of the ammonium cation are located on a crystallographic fourfold rotoinversion axis (-4). The CrIII cation is coordinated by four O atoms and the two N atoms of two meridional pydc ligands, displaying a distorted octa­hedral geometry. The Cr—N and Cr—O bond lengths are 1.9727 (15) and 1.9889 (9) Å, respectively. The crystal structure is stabilized by inter­molecular hydrogen bonds involving the N–H groups of the ammonium cation and pyridine C–H groups as donors and the non-coordinating carbonyl O atoms as acceptors. PMID:25878821

Influence of sonication conditions on the efficiency of ultrasonic cleaning with flowing micrometer-sized air bubbles.

PubMed

Tuziuti, Toru

2016-03-01

This paper describes the sizes of cleaned areas under different sonication conditions with the addition of flowing micrometer-sized air bubbles. The differences in the cleaned area of a glass plate pasted with silicon grease as a dirty material under different sonication conditions were investigated after tiny bubbles were blown on the dirty plate placed in an underwater sound field. The ultrasound was applied perpendicular to the bubble flow direction. The shape of the cleaned areas was nearly elliptical, so the lengths of the minor and major axes were measured. The length of the minor axis under sweep conditions (amplitude modulation), for which the average power was lower than that for continuous wave (CW) irradiation, was comparable to that for CW irradiation and was slightly larger than under bubble flow only. Not only the relatively high power for CW irradiation, but also the larger angular change of the bubble flow direction under sweep conditions contributed to the enlargement of the cleaned area in the direction of the minor axis. The combination of bubble flow and sonication under sweep or CW conditions produced a larger cleaned area compared with bubble flow only, although the increase was not higher than 20%. A rapid change from an air to water interface caused by the bubble flow and water jets caused by the collapse of bubbles due to violent pulsation is the main cleaning mechanism under a combination of ultrasound and bubble flow. Copyright © 2015 Elsevier B.V. All rights reserved.

Buckling of C60 whiskers

NASA Astrophysics Data System (ADS)

Asaka, Koji; Kato, Ryoei; Miyazawa, Kun'ichi; Kizuka, Tokushi

2006-08-01

The authors demonstrated the mechanics of materials for crystalline whiskers composed of C60 molecules; compressive deformation of the whiskers was observed by in situ transmission electron microscopy with simultaneous force measurement by means of an optical cantilever method, as used in atomic force microscopy. In response to compression along the long axis, the whiskers bent first elastically, then buckled. A whisker with 160nm diameter fractured brittlely at a strain of 0.08. According to Euler's formula, Young's modulus of the whisker was estimated to be 32-54GPa, which is 160%-650% of that of C60 bulk crystals.

Crystal structure of benzyl 3-(3-methyl-phen-yl)di-thio-carbazate.

PubMed

Aziz, NurFadhilah Abdul; Yusof, Enis Nadia Md; Ravoof, Thahira Begum S A; Tiekink, Edward R T

2015-04-01

In the title compound, C15H16N2S2, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0354 Å) and forms dihedral angles of 56.02 (4) and 75.52 (4)° with the phenyl and tolyl rings, respectively; the dihedral angle between the aromatic rings is 81.72 (5)°. The conformation about the N-N bond is gauche [C-N-N-C = -117.48 (15)°]. Overall, the mol-ecule has the shape of the letter L. In the crystal packing, supra-molecular chains along the a axis are formed by N-H⋯S(thione) hydrogen bonds whereby the thione S atom accepts two such bonds. The hydrogen bonding leads to alternating edge-shared eight-membered {⋯HNCS}2 and 10-membered {⋯HNNH⋯S}2 synthons. The chains are connected into layers by phen-yl-tolyl C-H⋯π inter-actions; the layers stack along the c axis with no specific inter-actions between them.

[1,1′-Diphenyl-3,3′-(propane-1,3-diyldinitrilo)dibut-1-enolato]copper(II)

PubMed Central

Salehi, Mehdi; Meghdadi, Soraia; Amirnasr, Mehdi; Mereiter, Kurt

2009-01-01

The title compound, [Cu(C23H24N2O2)] or [Cu{(BA)2pn}], where (BA)2pn is 1,1′-diphenyl-3,3′-(propane-1,3-diyldinitrilo)dibut-1-enolate, is a mononuclear copper(II) complex, located on a twofold axis. The four-coordinate CuII atom is in a tetra­hedrally distorted square plane defined by the N and O atoms of the Schiff base ligand. In the tetra­dentate ligand, the two chelate rings are twisted relative to each other, making a dihedral angle of 36.57 (3)°. PMID:21581795

As-Received, Ozone Cleaned and Ar+ Sputtered Surfaces of Hafnium Oxide Grown by Atomic Layer Deposition and Studied by XPS

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

Engelhard, Mark H.; Herman, Jacob A.; Wallace, Robert

2012-06-27

In this study, X-ray photoelectron spectroscopy (XPS) characterization was performed on 47 nm thick hafnium oxide (HfO{sub 2}) films grown by atomic layer deposition using TEMA-Hf/H{sub 2}O at 250 C substrate temperature. HfO{sub 2} is currently being studied as a possible replacement for Silicon Oxide (SiO{sub 2}) as a gate dielectric in electronics transistors. XPS spectra were collected on a Physical Electronics Quantum 2000 Scanning ESCA Microprobe using a monochromatic Al K{sub a} X-ray (1486.7 eV) excitation source. The sample was analyzed under the following conditions: as received, after UV irradiation for five minutes, and after sputter cleaning with 2more » kV Ar{sup +} ions for 180 seconds. Survey scans showed carbon, oxygen, and hafnium as the major species in the film, while the only minor species of argon and carbide was detected after sputtering. Adventitious carbon initially composed approximately 18.6 AT% of the surface, but after UV cleaning it was reduced to 2.4 AT%. This demonstrated that that the majority of carbon was due to adventitious carbon. However, after 2 kV Ar{sup +} sputtering there was still only trace amounts of carbon at {approx}1 AT%, Some of this trace carbon is now in the form of a carbide due to the interaction with Ar{sup +} used for sputter cleaning. Furthermore, the stoiciometric ratio of oxygen and hafnium is consistent with a high quality HfO{sub 2} film.« less

An investigation of the normal momentum transfer for gases on tungsten

NASA Technical Reports Server (NTRS)

Moskal, E. J.

1971-01-01

The near monoenergetic beam of neutral helium and argon atoms impinged on a single crystal tungsten target, with the (100) face exposed to the beam. The target was mounted on a torsion balance. The rotation of this torsion balance was monitored by an optical lever, and this reading was converted to a measurement of the momentum exchange between the beam and the target. The tungsten target was flashed to a temperature in excess of 2000 C before every clean run, and the vacuum levels in the final chamber were typically between 0.5 and 1 ntorr. The momentum exchange for the helium-tungsten surface and the argon-tungsten surface combination was obtained over approximately a decade of incoming energy (for the argon gas) at angles of incidence of 0, 30, and 41 deg on both clean and dirty (gas covered) surfaces. The results exhibited a significant variation in momentum transfer between the data obtained for the clean and dirty surfaces. The values of normal momentum accommodation coefficient for the clean surface were found to be lower than the values previously reported.

C 60 as a chemical Faraday cage for three ferromagnetic Fe atoms

NASA Astrophysics Data System (ADS)

Gao, Guohua; Kang, Hong Seok

2008-09-01

Based on calculations using density functional theory, we show that C 60 can act as a chemical Faraday cage in which a highly magnetic metal cluster with a high chemical reactivity can be encapsulated. As an example, we find that C 60 can encapsulate a Fe 3 cluster, while it is much less likely to encapsulate a Fe 2 cluster. Spin multiplicity (=9) of the Fe 3@C 60 is very high, being comparable to that (=11) of a free Fe 3 cluster. Geometrically, the triangular plane of the cluster is perpendicular to a S6 axis of the fullerene.

Redetermination of clinobaryl­ite, BaBe2Si2O7

PubMed Central

Domizio, Adrien J. Di; Downs, Robert T.; Yang, Hexiong

2012-01-01

Clinobaryl­ite, ideally BaBe2Si2O7 (chemical name barium diberyllium disilicate), is a sorosilicate mineral and dimorphic with baryl­ite. It belongs to a group of compounds characterized by the general formula BaM 2+ 2Si2O7, with M 2+ = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobaryl­ite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia). The structure of clinobaryl­ite can be considered as a framework of BeO4 and SiO4 tetra­hedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO4 tetra­hedra share corners, forming chains parallel to the c axis, which are inter­linked by the Si2O7 units oriented parallel to the a axis. The Ba2+ cations (site symmetry m..) are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si—Obr (bridging O atom, at site symmetry m..) bond length, the Si—Onbr (non-bridging O atoms) bond lengths, and the Si—O—Si angle within the Si2O7 unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004 ▶). N. Jb. Miner. Mh. pp. 373–384]. PMID:23125568

Redetermination of clinobaryl-ite, BaBe(2)Si(2)O(7).

PubMed

Domizio, Adrien J Di; Downs, Robert T; Yang, Hexiong

2012-10-01

Clinobaryl-ite, ideally BaBe(2)Si(2)O(7) (chemical name barium diberyllium disilicate), is a sorosilicate mineral and dimorphic with baryl-ite. It belongs to a group of compounds characterized by the general formula BaM(2+) (2)Si(2)O(7), with M(2+) = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobaryl-ite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia). The structure of clinobaryl-ite can be considered as a framework of BeO(4) and SiO(4) tetra-hedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO(4) tetra-hedra share corners, forming chains parallel to the c axis, which are inter-linked by the Si(2)O(7) units oriented parallel to the a axis. The Ba(2+) cations (site symmetry m..) are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si-O(br) (bridging O atom, at site symmetry m..) bond length, the Si-O(nbr) (non-bridging O atoms) bond lengths, and the Si-O-Si angle within the Si(2)O(7) unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004 ▶). N. Jb. Miner. Mh. pp. 373-384].

AUTOMATIC AIR BURST DIRECTION FINDER

DOEpatents

Allard, G.A.

1952-01-31

This patent application describes an atomic explosion direction indicator comprising a geometric heat-scorchable indicating surface symmetrical about an axis, elevation and azimuth markings on the heat scorchable surface, and an indicating rod at the axis of said surface arranged to cast a shadow hereon, whereby heat from an atomic explosion will scorch a pattern on said surface indicative of the azimuth and elevation of said explosion.

Use of a CO{sub 2} pellet non-destructive cleaning system to decontaminate radiological waste and equipment in shielded hot cells at the Bettis Atomic Power Laboratory

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

Bench, T.R.

1997-05-01

This paper details how the Bettis Atomic Power Laboratory modified and utilized a commercially available, solid carbon dioxide (CO{sub 2}) pellet, non-destructive cleaning system to support the disposition and disposal of radioactive waste from shielded hot cells. Some waste materials and equipment accumulated in the shielded hot cells cannot be disposed directly because they are contaminated with transuranic materials (elements with atomic numbers greater than that of uranium) above waste disposal site regulatory limits. A commercially available CO{sub 2} pellet non-destructive cleaning system was extensively modified for remote operation inside a shielded hot cell to remove the transuranic contaminants frommore » the waste and equipment without generating any secondary waste in the process. The removed transuranic contaminants are simultaneously captured, consolidated, and retained for later disposal at a transuranic waste facility.« less

Anisotropic compressibility of the coordination polymer emim[Mn(btc)].

PubMed

Madsen, Solveig R; Moggach, Stephen A; Overgaard, Jacob; Brummerstedt Iversen, Bo

2016-06-01

The effect of pressure on the crystal structure of a coordination polymer, emim[Mn(II)(btc)] (emim = 1-ethyl,3-methyl imidazolium cation, btc = 1,3,5-benzene-tricarboxylate), was investigated with single-crystal X-ray diffraction. At 4.3 GPa the unit-cell volume had decreased by 14% compared with ambient conditions. The unit-cell contraction is highly anisotropic, with the a- and b-axes decreasing by 5.5 and 9.5%, respectively, and the c-axis compressing a mere 0.25% up to 1.7 GPa followed by a 0.2% expansion between 1.7 and 4.3 GPa. The 0.2% increase in length of the c-axis in this interval happens above the quasi-hydrostatic limit of the pressure-transmitting medium and therefore it might be a consequence of strain gradients. Under ambient conditions, two MnO6 units are connected by two carboxylate ligands to form dimeric units. On increasing pressure, a non-bonded O atom from a bridging carboxylate group approaches the Mn atom, with the Mn-O distance decreasing from 2.866 (1) Å at 0.3 GPa to 2.482 (6) Å at 4.3 GPa, increasing the coordination environment of the Mn ion from six- to seven-coordinated.

Effect of multiple engine placement on aeroelastic trim and stability of flying wing aircraft

NASA Astrophysics Data System (ADS)

Mardanpour, Pezhman; Richards, Phillip W.; Nabipour, Omid; Hodges, Dewey H.

2014-01-01

Effects of multiple engine placement on flutter characteristics of a backswept flying wing resembling the HORTEN IV are investigated using the code NATASHA (Nonlinear Aeroelastic Trim And Stability of HALE Aircraft). Four identical engines with defined mass, inertia, and angular momentum are placed in different locations along the span with different offsets from the elastic axis while fixing the location of the aircraft c.g. The aircraft experiences body freedom flutter along with non-oscillatory instabilities that originate from flight dynamics. Multiple engine placement increases flutter speed particularly when the engines are placed in the outboard portion of the wing (60-70% span), forward of the elastic axis, while the lift to drag ratio is affected negligibly. The behavior of the sub- and supercritical eigenvalues is studied for two cases of engine placement. NATASHA captures a hump body-freedom flutter with low frequency for the clean wing case, which disappears as the engines are placed on the wings. In neither case is there any apparent coalescence between the unstable modes. NATASHA captures other non-oscillatory unstable roots with very small amplitude, apparently originating with flight dynamics. For the clean-wing case, in the absence of aerodynamic and gravitational forces, the regions of minimum kinetic energy density for the first and third bending modes are located around 60% span. For the second mode, this kinetic energy density has local minima around the 20% and 80% span. The regions of minimum kinetic energy of these modes are in agreement with calculations that show a noticeable increase in flutter speed if engines are placed forward of the elastic axis at these regions.

catena-Poly[copper(II)-mu-L-tyrosyl-L-leucinato].

PubMed

Baggio, Ricardo; Casado, Nieves M C; Calvo, Rafael; Rapp, Raul E; Garland, María Teresa

2005-05-01

In the title compound, [Cu(C15H20N2O4)]n, the copper(II) coordination is square planar. The anionic L-tyrosyl-L-leucinate ligand binds in an N,N',O-tridentate mode to one Cu(II) cation on one side and in an O-monodentate mode to a second Cu(II) cation on the other side, thus defining -Cu-O-C-O-Cu'- chains which run along the a axis. These chains are held together by a strong hydrogen bond involving the hydroxy H atom.

Synthesis and crystal structure of (S, S, S, S)-N, N′-bis[N-(P-toluenesulfonamido)-1,2-diphenylethyl]ethylenediamine

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

Liu, X.-G.; Zhang, T.; Hu, Y.-Y.

2013-12-15

(S, S, S, S)-N,N′-bis[N-(p-toluenesulfonamido)-1,2-diphenylethyl] ethylenediamine (C{sub 44}H{sub 46}N{sub 4}O{sub 4}S{sub 2}), has been synthesized and structurally characterized by elemental analysis, {sup 1}H-NMR, MS, IR and single-crystal X-ray diffraction. The title compound contains four chiral centers with C atoms in S configuration. Molecules are connected to one another by hydrogen bonds between sulfonamide nitrogen and sulfonyl oxygen to form chains alone a axis.

Crystal structure of 5''-benzyl-idene-1'-methyl-4'-phenyl-tri-spiro-[ace-naphthyl-ene-1,2'-pyrrolidine-3',1''-cyclo-hexane-3'',2'''-[1,3]dioxane]-2,6''-dione.

PubMed

Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan

2016-03-01

In the title compound, C36H31NO4, two spiro links connect the methyl-substituted pyrrolidine ring to the ace-naphthyl-ene and cyclo-hexa-none rings. The cyclo-hexa-none ring is further connected to the dioxalane ring by a third spiro junction. The five-membered ring of the ace-naphthylen-1-one ring system adopts a flattened envelope conformation with the ketonic C atom as flap, whereas the dioxalane and pyrrolidine rings each have a twist conformation. The cyclo-hexa-none ring assumes a boat conformation. Three intra-molecular C-H⋯O hydrogen bonds involving both ketonic O atoms as acceptors are present. In the crystal, C-H⋯O hydrogen bonds connect centrosymmetrically related mol-ecule into chains parallel to the b axis, forming rings of R 2 (2)(10)and R 2 (2)(8) graph-set motifs.

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κN)bis-(4-sulfamoylbenzoato-κO1)copper(II).

PubMed

Hökelek, Tuncer; Yavuz, Vijdan; Dal, Hakan; Necefoğlu, Hacali

2018-01-01

In the crystal of the title complex, [Cu(C 7 H 6 NO 4 S) 2 (C 6 H 6 N 2 O) 2 (H 2 O)], the Cu II cation and the O atom of the coordinated water mol-ecule reside on a twofold rotation axis. The Cu II ion is coordinated by two carboxyl-ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol-ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the mol-ecules are linked via O-H⋯O and N-H⋯O hydrogen bonds with R 2 2 (8) and R 2 2 (18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (42.2%), H⋯H (25.7%) and H⋯C/C⋯H (20.0%) inter-actions.

Ethene adsorption and dehydrogenation on clean and oxygen precovered Ni(111) studied by high resolution x-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Lorenz, M. P. A.; Fuhrmann, T.; Streber, R.; Bayer, A.; Bebensee, F.; Gotterbarm, K.; Kinne, M.; Tränkenschuh, B.; Zhu, J. F.; Papp, C.; Denecke, R.; Steinrück, H.-P.

2010-07-01

The adsorption and thermal evolution of ethene (ethylene) on clean and oxygen precovered Ni(111) was investigated with high resolution x-ray photoelectron spectroscopy using synchrotron radiation at BESSY II. The high resolution spectra allow to unequivocally identify the local environment of individual carbon atoms. Upon adsorption at 110 K, ethene adsorbs in a geometry, where the two carbon atoms within the intact ethene molecule occupy nonequivalent sites, most likely hollow and on top; this new result unambiguously solves an old puzzle concerning the adsorption geometry of ethene on Ni(111). On the oxygen precovered surface a different adsorption geometry is found with both carbon atoms occupying equivalent hollow sites. Upon heating ethene on the clean surface, we can confirm the dehydrogenation to ethine (acetylene), which adsorbs in a geometry, where both carbon atoms occupy equivalent sites. On the oxygen precovered surface dehydrogenation of ethene is completely suppressed. For the identification of the adsorbed species and the quantitative analysis the vibrational fine structure of the x-ray photoelectron spectra was analyzed in detail.

On the P-induced behavior of the zeolite phillipsite: an in situ single-crystal synchrotron X-ray diffraction study

NASA Astrophysics Data System (ADS)

Comboni, Davide; Gatta, G. Diego; Lotti, Paolo; Merlini, Marco; Liermann, Hanns-Peter

2017-01-01

The elastic behavior and the structural evolution at high pressure of a natural phillipsite have been investigated by in situ single-crystal X-ray diffraction up to 9.44 GPa, using a diamond anvil cell and the nominally penetrating P-transmitting fluid methanol:ethanol:water (16:3:1) mix. Although no phase transition was observed within the P-range investigated, two different compressional regimes occur. Between 0.0001 and 2.0 GPa, the refined elastic parameters, calculated by a second-order Birch-Murnaghan equation of state (BM-EoS) fit, are V 0 = 1005(1) Å3, K 0 = 89(8) GPa for the unit-cell volume; a 0 = 9.914(7) Å, K a = 81(12) GPa for the a-axis; b 0 = 14.201(9) Å, K b = 50(5) GPa for the b-axis; and c 0 = 8.707(2) Å, K c = 107(8) GPa for the c-axis ( K a : K b : K c 1.62:1:2.14). Between 2.0 and 9.4 GPa, a P-induced change in the configuration of H2O molecules, coupled with a change in the tilting mechanisms of the framework tetrahedra, gives rise to a second compressional regime, in which the phillipsite structure is softer if compared to the first compressional range. In the second compressional regime, the refined elastic parameters, calculated by a second-order BM-EoS fit, are V 0 = 1098 (7) Å3, K 0 = 18.8(7) GPa for the unit-cell volume; a 0 = 10.07(3) Å, K a = 30(2) GPa for the a-axis; b 0 = 14.8(1) Å, K b = 11(1) GPa for the b-axis; and c 0 = 8.94(2) Å, K c = 21(1) GPa for the c-axis ( K a : K b : K c 2.72:1:1.90). The evolution of the monoclinic β angle with pressure shows two distinct trends in the two compressional regimes: with a negative slope between 0.0001 and 2.0 GPa, and a positive slope between 2.0 and 9.4 GPa. The mechanisms, at the atomic scale, that govern the two compressional regimes of the phillipsite structure are described.

Oxidation of Ti silicide surfaces

NASA Astrophysics Data System (ADS)

Cros, A.; Pirri, C.; Derrien, J.

1985-04-01

The oxidation of clean Ti suicide surface prepared under ultra high vacuum conditions, has been studied by ultraviolet and X-ray photo-emission spectroscopy techniques. At room temperature, the oxide overlayer is composed of both TiO 2 and SiO 2. An annealing at 400-600°C provokes the reduction of TiO 2 in the form of Ti suboxide while the liberated oxygen atoms bond to Si. This is not due to the presence of Si atoms and is rather an intrinsic property of native TiO 2. The simultaneous presence at high temperature of both SiO 2 and Ti suboxide is attributed to the existence of a rate limiting process due to diffusion barriers.

Standardizing the atomic description, axis and centre of biological ion channels.

PubMed

Kaats, Adrian J; Galiana, Henrietta L; Nadeau, Jay L

2007-09-15

A general representation of the atomic co-ordinates of a biological ion channel is obtained from a definition of channel axis and centre. Through rotation and translation of the channel, its centre becomes the origin of the standard co-ordinate system, and the channel axis becomes the system's z-axis. A method for determining the channel axis and centre based on the concepts of mass centre and mass moment of inertia is presented. The method for determining the channel axis can be directly applied to channels that adhere to two specific conditions regarding their geometry and mass distribution. Specific examples are given for Gramicidin A (GA), and the mammalian potassium channel Kv 1.2. For channels that do not adhere to these conditions, minor modifications of these procedures can be applied in determining the channel axis. Specific examples are given for the outer membrane bacterial porin OmpF, and for the staphylococcal pore-forming toxin alpha-hemolysin (alpha HL). The definitions and procedures presented are made in an effort to establish a standard basis for performing, sharing, and comparing computations in a consistent manner.

Bis(tetra­phenyl­phospho­nium) tris­[N-(methyl­sulfon­yl)dithio­carbimato(2−)-κ2 S,S′]stannate(IV)

PubMed Central

Barolli, João P.; Oliveira, Marcelo R. L.; Corrêa, Rodrigo S.; Ellena, Javier

2009-01-01

In the title complex, (C24H20P)2[Sn(C2H3NO2S3)3], the SnIV atom is coordinated by three N-(methyl­sulfon­yl)dithio­carbimate bidentate ligands through the anionic S atoms in a slightly distorted octa­hedral coordination geometry. There is one half-mol­ecule in the asymmetric unit; the complex is located on a crystallographic twofold rotation axis passing through the cation and bis­ecting one of the (non-symmetric) ligands, which appears thus disordered over two sites of equal occupancy. In the crystal structure, weak inter­molecular C—H⋯O and C—H⋯S inter­actions contribute to the packing stabilization. PMID:21577695

Atomic Oxygen Lamp Cleaning Facility Fabricated and Tested

NASA Technical Reports Server (NTRS)

Sechkar, Edward A.; Stueber, Thomas J.

1999-01-01

NASA Lewis Research Center's Atomic Oxygen Lamp Cleaning Facility was designed to produce an atomic oxygen plasma within a metal halide lamp to remove carbon-based contamination. It is believed that these contaminants contribute to the high failure rate realized during the production of these lamps. The facility is designed to evacuate a metal halide lamp and produce a radio frequency generated atomic oxygen plasma within it. Oxygen gas, with a purity of 0.9999 percent and in the pressure range of 150 to 250 mtorr, is used in the lamp for plasma generation while the lamp is being cleaned. After cleaning is complete, the lamp can be backfilled with 0.9999-percent pure nitrogen and torch sealed. The facility comprises various vacuum components connected to a radiation-shielded box that encloses the bulb during operation. Radiofrequency power is applied to the two parallel plates of a capacitor, which are on either side of the lamp. The vacuum pump used, a Leybold Trivac Type D4B, has a pumping speed of 4-m3/hr, has an ultimate pressure of <8x10-4, and is specially adapted for pure oxygen service. The electronic power supply, matching network, and controller (500-W, 13.56-MHz) used to supply the radiofrequency power were purchased from RF Power Products Inc. Initial test results revealed that this facility could remove the carbon-based contamination from within bulbs.

Raman q-plates for Singular Atom Optics

NASA Astrophysics Data System (ADS)

Schultz, Justin T.; Hansen, Azure; Murphree, Joseph D.; Jayaseelan, Maitreyi; Bigelow, Nicholas P.

2016-05-01

We use a coherent two-photon Raman interaction as the atom-optic equivalent of a birefringent optical q-plate to facilitate spin-to-orbital angular momentum conversion in a pseudo-spin-1/2 BEC. A q-plate is a waveplate with a fixed retardance but a spatially varying fast axis orientation angle. We derive the time evolution operator for the system and compare it to a Jones matrix for an optical waveplate to show that in our Raman q-plate, the equivalent orientation of the fast axis is described by the relative phase of the Raman beams and the retardance is determined by the pulse area. The charge of the Raman q-plate is determined by the orbital angular momentum of the Raman beams, and the beams contain umbilic C-point polarization singularities which are imprinted into the condensate as spin singularities: lemons, stars, spirals, and saddles. By tuning the optical beam parameters, we can create a full-Bloch BEC, which is a coreless vortex that contains every possible superposition of two spin states, that is, it covers the Bloch sphere.

Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO 3

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

Chen, F.; Zhu, Y.; Liu, S.

The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here we apply subpicosecond duration, single-cycle terahertz pulses as an ultrafast electric field bias to prototypical BaTiO 3 ferroelectric thin films with the atomic-scale response probed by femtosecond x-ray-scattering techniques. We show that electric fields applied perpendicular to the ferroelectric polarization drive large-amplitude displacements of the titanium atoms along the ferroelectric polarization axis, comparable to that of the built-in displacements associated with the intrinsic polarization and incoherent across unit cells. Thismore » effect is associated with a dynamic rotation of the ferroelectric polarization switching on and then off on picosecond time scales. These transient polarization modulations are followed by long-lived vibrational heating effects driven by resonant excitation of the ferroelectric soft mode, as reflected in changes in the c-axis tetragonality. The ultrafast structural characterization described here enables a direct comparison with first-principles-based molecular-dynamics simulations, with good agreement obtained.« less

Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO 3

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

Chen, F.; Zhu, Y.; Liu, S.

The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here in this paper we apply subpicosecond duration, single-cycle terahertz pulses as an ultrafast electric field bias to prototypical BaTiO 3 ferroelectric thin films with the atomic-scale response probed by femtosecond x-ray-scattering techniques. We show that electric fields applied perpendicular to the ferroelectric polarization drive large-amplitude displacements of the titanium atoms along the ferroelectric polarization axis, comparable to that of the built-in displacements associated with the intrinsic polarization and incoherent acrossmore » unit cells. This effect is associated with a dynamic rotation of the ferroelectric polarization switching on and then off on picosecond time scales. These transient polarization modulations are followed by long-lived vibrational heating effects driven by resonant excitation of the ferroelectric soft mode, as reflected in changes in the c-axis tetragonality. The ultrafast structural characterization described here enables a direct comparison with first-principles-based molecular-dynamics simulations, with good agreement obtained.« less

Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO 3

DOE PAGES

Chen, F.; Zhu, Y.; Liu, S.; ...

2016-11-22

The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here in this paper we apply subpicosecond duration, single-cycle terahertz pulses as an ultrafast electric field bias to prototypical BaTiO 3 ferroelectric thin films with the atomic-scale response probed by femtosecond x-ray-scattering techniques. We show that electric fields applied perpendicular to the ferroelectric polarization drive large-amplitude displacements of the titanium atoms along the ferroelectric polarization axis, comparable to that of the built-in displacements associated with the intrinsic polarization and incoherent acrossmore » unit cells. This effect is associated with a dynamic rotation of the ferroelectric polarization switching on and then off on picosecond time scales. These transient polarization modulations are followed by long-lived vibrational heating effects driven by resonant excitation of the ferroelectric soft mode, as reflected in changes in the c-axis tetragonality. The ultrafast structural characterization described here enables a direct comparison with first-principles-based molecular-dynamics simulations, with good agreement obtained.« less

Sensing mode atomic force microscope

DOEpatents

Hough, Paul V. C.; Wang, Chengpu

2003-01-01

An atomic force microscope utilizes a pulse release system and improved method of operation to minimize contact forces between a probe tip affixed to a flexible cantilever and a specimen being measured. The pulse release system includes a magnetic particle affixed proximate the probe tip and an electromagnetic coil. When energized, the electromagnetic coil generates a magnetic field which applies a driving force on the magnetic particle sufficient to overcome adhesive forces exhibited between the probe tip and specimen. The atomic force microscope includes two independently displaceable piezo elements operable along a Z-axis. A controller drives the first Z-axis piezo element to provide a controlled approach between the probe tip and specimen up to a point of contact between the probe tip and specimen. The controller then drives the first Z-axis piezo element to withdraw the cantilever from the specimen. The controller also activates the pulse release system which drives the probe tip away from the specimen during withdrawal. Following withdrawal, the controller adjusts the height of the second Z-axis piezo element to maintain a substantially constant approach distance between successive samples.

Crystal structure of tri­hydrogen bis­{[1,1,1-tris­(2-oxido­ethyl­amino­meth­yl)ethane]­cobalt(III)} trinitrate

PubMed Central

Sethi, Waqas; Johannesen, Heini V.; Morsing, Thorbjørn J.; Piligkos, Stergios; Weihe, Høgni

2015-01-01

The title compound, [Co2(L)2]3+·3NO3 − [where L = CH3C(CH2NHCH2CH2OH1/2)3], has been synthesized from the ligand 1,1,1-tris­(2-hy­droxy­ethyl­amino­meth­yl)ethane. The cobalt(III) dimer has an inter­esting and uncommon O—H⋯O hydrogen-bonding motif with the three bridging hy­droxy H atoms each being equally disordered over two positions. In the dimeric trication, the octa­hedrally coordinated CoIII atoms and the capping C atoms lie on a threefold rotation axis. The N atoms of two crystallographically independent nitrate anions also lie on threefold rotation axes. N—H⋯O hydrogen bonding between the complex cations and nitrate anions leads to the formation of a three-dimensional network structure. The compound is a racemic conglomerate of crystals containing either d or l mol­ecules. The crystal used for this study is a d crystal. PMID:26870462

Localized defects in radiation-damaged zircon

PubMed

Rios; Malcherek; Salje; Domeneghetti

2000-12-01

The crystal structure of a radiation-damaged natural zircon, ZrSiO(4) (alpha-decay radiation dose is ca 1.8 x 10(18) alpha-decay events g(-1)), has been determined. The anisotropic unit-cell swelling observed in the early stages of the amorphization process (0.17% along the a axis and 0.62% along the c axis compared with the undamaged material) is a consequence of the anisotropy of the expansion of ZrO(8) polyhedra. Larger anisotropic displacement parameters were found for Zr and O atoms, indicating that the distortion produced by alpha particle-induced localized defects mainly affects the ZrO(8) unit. The overall shape of SiO(4) tetrahedra remains essentially undistorted, while Si-O bonds are found to lengthen by 0.43%.

THE ROTATIONAL SPECTRUM OF THE UREA\\cdot\\cdot\\cdotISOCYANIC ACID COMPLEX

NASA Astrophysics Data System (ADS)

Mullaney, John C.; Medcraft, Chris; Walker, Nick; Legon, Anthony; Lewis-Borrell, Luke; Golding, Bernard T.

2016-06-01

A dimer of urea and isocyanic acid has been generated and observed in the gas phase. The complex was generated by laser vaporisation of a rod target containing urea and copper in a 1:1 ratio, then cooled in a supersonic expansion. Six isotopologues of the complex have been characterised using a chirped pulse Fourier-transform microwave spectrometer in the frequency range 6.5-18.5 GHz. The spectra have been fitted to the Hamiltonian for an asymmetric rotor using PGOPHER. Data obtained from the 13C and 15N isotopologues confirms that all nitrogen atoms are close to the a intertial axis while the carbon atoms are not. A tentative structure will be presented.

Synthesis, crystal structure, and magnetic properties of novel intermetallic compounds R2Co2SiC (R = Pr, Nd).

PubMed

Zhou, Sixuan; Mishra, Trinath; Wang, Man; Shatruk, Michael; Cao, Huibo; Latturner, Susan E

2014-06-16

The intermetallic compounds R2Co2SiC (R = Pr, Nd) were prepared from the reaction of silicon and carbon in either Pr/Co or Nd/Co eutectic flux. These phases crystallize with a new stuffed variant of the W2CoB2 structure type in orthorhombic space group Immm with unit cell parameters a = 3.978(4) Å, b = 6.094(5) Å, c = 8.903(8) Å (Z = 2; R1 = 0.0302) for Nd2Co2SiC. Silicon, cobalt, and carbon atoms form two-dimensional flat sheets, which are separated by puckered layers of rare-earth cations. Magnetic susceptibility measurements indicate that the rare earth cations in both analogues order ferromagnetically at low temperature (TC ≈ 12 K for Nd2Co2SiC and TC ≈ 20 K for Pr2Co2SiC). Single-crystal neutron diffraction data for Nd2Co2SiC indicate that Nd moments initially align ferromagnetically along the c axis around ∼12 K, but below 11 K, they tilt slightly away from the c axis, in the ac plane. Electronic structure calculations confirm the lack of spin polarization for Co 3d moments.

Iron rich low cost superalloys. Ph.D. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Wayne, S. F.

1985-01-01

An iron-rich low-cost superalloy was developed. The alloy, when processed by conventional chill casting, has physical and mechanical properties that compare favorably with existing nickel and cobalt based superalloys while containing significantly lower amounts of strategic elements. Studies were also made on the properties of Cr(20)-Mn(10)-C(3.4)-Fe(bal.), a eutectic alloy processed by chill casting and directional solidification which produced an aligned microstructure consisting of M7C3 fibers in a gamma-Fe matrix. Thermal expansion of the M7C3 (M = Fe, Cr, Mn) carbide lattice was measured up to 800 C and found to be highly anisotropic, with the a-axis being the predominant mode of expansion. Repetitive impact sliding wear experiments performed with the Fe rich eutectic alloy showed that the directionally solidified microstructure greatly improved the alloy's wear resistance as compared to the chill cast microstructure and conventional nickel base superalloys. Studies on the molybdenum cementite phase prove that the crystal structure of the xi phase is not orthorhombic. The crystal structure of the xi phase is made up of octahedra building elements consisting of four Mo and two Fe atoms and trigonal prisms consisting of four Fe and two Mo atoms. The voids are occupied by carbon atoms. The previous chemical formula for the molybdenum cementite MoFe2C is now clearly seen to be Mo12Fe22C10.

Crystal structure of bis­(μ-N-hy­droxy­picolin­amid­ato)bis­[bis­(N-hy­droxy­picolinamide)­sodium

PubMed Central

Safyanova, Inna S.; Ohui, Kateryna A.; Omelchenko, Irina V.

2017-01-01

The title compound, [Na2(C6H5N2O2)2(C6H6N2O2)4], is a centrosymmetric coordination dimer based on the sodium(I) salt of N-hy­droxy­picolinamide. The mol­ecule has an {Na2O6(μ-O)2} core with two bridging carbonyl O atoms and two hydroxamate O atoms of two mono-deprotonated residues of N-hy­droxy­picolinamide, while two neutral N-hy­droxy­picolinamide mol­ecules are coordinated in a monodentate manner to each sodium ion via the carbonyl O atoms [the Na—O distances range from 2.3044 (2) to 2.3716 (2) Å]. The penta­coordinated sodium ion exhibits a distorted trigonal–pyramidal coordination polyhedron. In the crystal, the coordination dimers are linked into chains along the c axis via N—H⋯O and N—H⋯N hydrogen bonds; the chains are linked into a two-dimensional framework parallel to (100) via weak C—H⋯O and π–π stacking inter­actions. PMID:28083127

Crystal structure of tetra-kis-[μ2-2-(di-methyl-amino)-ethano-lato-κ(3) N,O:O]di-μ3-hydroxido-di-thio-cyanato-κ(2) N-dichromium(III)dilead(II) di-thio-cyanate aceto-nitrile monosolvate.

PubMed

Rusanova, Julia A; Semenaka, Valentyna V; Omelchenko, Irina V

2016-04-01

The tetra-nuclear complex cation of the title compound, [Cr2Pb2(NCS)2(OH)2(C4H10NO)4](SCN)2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The Cr(III) ion is coordinated in a distorted octa-hedron, which involves two N atoms of one bidentate ligand and one thio-cyanate anion, two μ2-O atoms of 2-(di-methyl-amino)-ethano-late ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the Pb(II) ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb⋯S inter-actions involving the coordinating and non-coordinating thio-cyanate anions are observed. In the crystal, the complex cations are linked through the thio-cyanate anions via the Pb⋯S inter-actions and O-H⋯N hydrogen bonds into chains along the c axis. The chains are further linked together via S⋯S contacts. The contribution of the disordered solvent aceto-nitrile mol-ecule was removed with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON. The solvent is included in the reported mol-ecular formula, weight and density.

2-[4-(2-Chloro-acet-yl)phen-yl]-2-methyl-1-(pyrrolidin-1-yl)propan-1-one.

PubMed

Ren, Dong-Mei

2013-01-01

The asymmetric unit of the title compound, C16H20ClNO2, contains two mol-ecules in which the dihedral angles between the benzene ring and the plane of the amide unit are 77.4 (1) and 81.1 (1)°. In both mol-ecules, the five-membered ring adopts an envelope conformation with one of the β-C atoms as the flap. In the crystal, mol-ecules are connected via C-H⋯O hydrogen bonds, forming chains along the b-axis direction. These chains are further linked by C-H⋯π inter-actions, forming a three-dimensional network.

The Impact of Blade Roughness and Biofouling on the Performance of a Horizontal Axis Marine Current Turbine

NASA Astrophysics Data System (ADS)

Flack, Karen; Walker, Jessica; Schultz, Michael; Lust, Ethan

2013-11-01

The impact of blade roughness and biofouling on the performance of a two-bladed horizontal axis marine current turbine was investigated experimentally and numerically. A 0.8 m diameter rotor (1/25th scale) with a NACA 63-618 cross section was tested in a towing tank. The torque, thrust and rotational speed were measured in the range 5 < λ <11 (λ = tip speed ratio). Three different cases were tested: clean blades, artificially fouled blades and roughened blades. The performance of the turbine was predicted using Blade Element Momentum theory and validated using the experimental results. The lift and drag curves necessary for the numerical model were obtained by testing a 2D NACA 63-618 airfoil in a wind tunnel under clean and roughened conditions. The numerical model predicts the trends that were observed in the experimental data for roughened blades. The artificially fouled blades did not adversely affect turbine performance, as the vast majority of the fouling sheared off. For the case of roughened blades, the power coefficient (CP) versus λ curve was significantly offset below that for the clean case. The maximum CP for this condition was 0.34, compared to 0.42 for the clean condition. Work supported by Australian Fulbright Association and ONR.

Polycrystalline silicon on tungsten substrates

NASA Technical Reports Server (NTRS)

Bevolo, A. J.; Schmidt, F. A.; Shanks, H. R.; Campisi, G. J.

1979-01-01

Thin films of electron-beam-vaporized silicon were deposited on fine-grained tungsten substrates under a pressure of about 1 x 10 to the -10th torr. Mass spectra from a quadrupole residual-gas analyzer were used to determine the partial pressure of 13 residual gases during each processing step. During separate silicon depositions, the atomically clean substrates were maintained at various temperatures between 400 and 780 C, and deposition rates were between 20 and 630 A min. Surface contamination and interdiffusion were monitored by in situ Auger electron spectrometry before and after cleaning, deposition, and annealing. Auger depth profiling, X-ray analysis, and SEM in the topographic and channeling modes were utilized to characterize the samples with respect to silicon-metal interface, interdiffusion, silicide formation, and grain size of silicon. The onset of silicide formation was found to occur at approximately 625 C. Above this temperature tungsten silicides were formed at a rate faster than the silicon deposition. Fine-grain silicon films were obtained at lower temperatures.

Crystal structure of 1-(8-meth-oxy-2H-chromen-3-yl)ethanone.

PubMed

Koh, Dongsoo

2014-09-01

In the structure of the title compound, C12H12O3, the di-hydro-pyran ring is fused with the benzene ring. The di-hydro-pyran ring is in a half-chair conformation, with the ring O and methyl-ene C atoms positioned 1.367 (3) and 1.504 (4) Å, respectively, on either side of the mean plane formed by the other four atoms. The meth-oxy group is coplanar with the benzene ring to which it is connected [Cb-Cb-Om-Cm torsion angle = -0.2 (4)°; b = benzene and m = meth-oxy], and similarly the aldehyde is coplanar with respect to the double bond of the di-hydro-pyran ring [Cdh-Cdh-Ca-Oa = -178.1 (3)°; dh = di-hydro-pyran and a = aldehyde]. In the crystal, mol-ecules are linked by weak meth-yl-meth-oxy C-H⋯O hydrogen bonds into supra-molecular chains along the a-axis direction.

Compressing the fluctuation of the magnetic field by dynamic compensation

NASA Astrophysics Data System (ADS)

Wang, Wenli; Dong, Richang; Wei, Rong; Chen, Tingting; Wang, Qian; Wang, Yuzhu

2018-03-01

We present a dynamic compensation method to compress the spatial fluctuation of the static magnetic field (C-field) that provides a quantization axis in the atomic fountain clock. The coil current of the C-field is point-by-point modulated in accordance with the atoms probing the magnetic field along the flight trajectory. A homogeneous field with a 0.2 nT inhomogeneity is produced compared to a 5 nT under the static magnetic field with a constant current during the Ramsey interrogation. The corresponding uncertainty associated with the second-order Zeeman shift that we calculate is improved by one order of magnitude. The technique provides an alternative method to improve the uniformity of the magnetic field, particularly for large-scale equipment that is difficult to construct with an effective magnetic shielding. Our method is simple, robust, and essentially important in frequency evaluations concerning the dominant uncertainty contribution due to the quadratic Zeeman shift.

Bis(acesulfamato-kappaO4)diaquabis(3-methylpyridine-kappaN)nickel(II).

PubMed

Dege, Necmi; Içbudak, Hasan; Adiyaman, Elif

2007-01-01

In the crystal structure of the title compound [systematic name: diaquabis(6-methyl-2,2-dioxo-1,2,3-oxathiazin-4-olato-kappaO4)bis(3-methylpyridine-kappaN)nickel(II)], [Ni(C4H4NO4S)2(C6H7N)2(H2O)2], the Ni(II) centre resides on a centre of symmetry and has a distorted octahedral geometry. The basal plane is formed by two carbonyl O atoms of two monodentate trans-oriented acesulfamate ligands and two trans aqua ligands. The axial positions in the octahedron are occupied by two N atoms of two trans pyridine ligands. Molecules are stacked in columns running along the a axis. There are pi-pi stacking interactions between the molecules in each column, with a distance of 3.623 (2) A between the centroids of the pyridine rings. There are also O-H...O interactions between the columns.

Crystal structure of (3S*,4R*)-4-fluoro-3-(4-meth-oxy-phen-yl)-1-oxo-2-phenyl-1,2,3,4-tetra-hydro-iso-quinoline-4-carb-oxy-lic acid.

PubMed

Lehmann, Anna; Lechner, Lisa; Radacki, Krzysztof; Braunschweig, Holger; Holzgrabe, Ulrike

2017-06-01

The title compound, C 23 H 18 FNO 4 , crystallized as a racemate. It exhibits a cis conformation with respect to the F atom and the methine H atom. The piperidine ring has a screw-boat conformation. The meth-oxy-phenyl ring and the phenyl ring are inclined to the mean plane of the iso-quinoline ring system by 89.85 (4) and 46.62 (5)°, respectively, and by 78.15 (5)° to one another. In the crystal, mol-ecules are linked by an O-H⋯O hydrogen bond forming chains propagating along the a -axis direction. The chains are linked by C-H⋯F hydrogen bonds, forming layers lying parallel to the ab plane.

Effect of Hydrogen Adsorption on the Stone-Wales Transformation in Small-Diameter Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Openov, L. A.; Podlivaev, A. I.

2018-04-01

The effect of hydrogenation of (4, 0) and (3, 0) carbon nanotubes on the Stone-Wales transformation is studied in the framework of the nonorthogonal tight-binding model. It is shown that the atomic hydrogen adsorption can lead to both a decrease and an increase in the barriers for the direct and inverse transformations depending on the orientation of a rotating C-C bond with respect to the nanotube axis. The characteristic times of formation and annealing the Stone-Wales defects have been estimated. The Young's moduli have been calculated.

2-(2-Thien­yl)-4,5-dihydro-1H-imidazole

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

In title compound, C7H8N2S, the five-membered rings are twisted by a dihedral angle of 5.17 (10)°. Two inter­molecular N—H⋯N and C—H⋯N hydrogen bonds to the same acceptor N atom form seven-membered rings, producing R 2 1(7) ring motifs. These inter­actions link neighbouring mol­ecules into one-dimensional chains extended along the c axis. The crystal structure is further stabilized by weak inter­molecular C—H⋯π inter­actions. PMID:21581910

A Hirshfeld surface analysis, supramolecular structure and magnetic properties of a new Cu(II) complex with the 4-amino-6-methoxypyrimidine ligand

NASA Astrophysics Data System (ADS)

Nbili, W.; Kaabi, K.; Ferenc, W.; Cristovão, B.; Lefebvre, F.; Jelsch, Christian; Ben Nasr, Cherif

2017-02-01

A new Cu(II) complex with the bridge bidentate ligand 4-amino-6-methoxypyrimidine, [Cu(C5H7N3O)(H2O)(NO3)2], has been prepared at room temperature and characterized by single crystal X-ray diffraction and IR spectroscopy. The compound crystallizes in the monoclinic space group C2/c with lattice parameters a = 17.783 (4), b = 11.131 (3), c = 12.594 (3) Å, β = 117.616 (3)°, V = 2209.0 (9) Å3 and Z = 8. The Cu(II) cation is hexa-coordinated, in distorted octahedral fashion, by two nitrogen atoms of two 4-amino-6-methoxypyrimidine ligands, one water oxygen atom and three oxygen atoms of two nitrate anions. In the atomic arrangement, the organic ligands and the 6-connected Cu centers are linked with each other to give a 1-D corrugated chain running along the b-axis direction. The chains are interconnected via Osbnd H⋯O, Csbnd H⋯O, Nsbnd H⋯O hydrogen bonds to form a three dimensional network. The analysis of contacts on the Hirshfeld surface shows that the crystal packing is driven mainly by the electrostatic interactions: the coordination of Cu(II) by O and N as well as strong hydrogen bonds. The vibrational absorption bands were identified by infrared spectroscopy. Magnetic properties were also studied to characterize the complex.

Direct observation of X-ray induced atomic motion using scanning tunneling microscope combined with synchrotron radiation.

PubMed

Saito, Akira; Tanaka, Takehiro; Takagi, Yasumasa; Hosokawa, Hiromasa; Notsu, Hiroshi; Ohzeki, Gozo; Tanaka, Yoshihito; Kohmura, Yoshiki; Akai-Kasaya, Megumi; Ishikawa, Tetsuya; Kuwahara, Yuji; Kikuta, Seishi; Aono, Masakazu

2011-04-01

X-ray induced atomic motion on a Ge(111)-c(2 x 8) clean surface at room temperature was directly observed with atomic resolution using a synchrotron radiation (SR)-based scanning tunneling microscope (STM) system under ultra high vacuum condition. The atomic motion was visualized as a tracking image by developing a method to merge the STM images before and after X-ray irradiation. Using the tracking image, the atomic mobility was found to be strongly affected by defects on the surface, but was not dependent on the incident X-ray energy, although it was clearly dependent on the photon density. The atomic motion can be attributed to surface diffusion, which might not be due to core-excitation accompanied with electronic transition, but a thermal effect by X-ray irradiation. The crystal surface structure was possible to break even at a lower photon density than the conventionally known barrier. These results can alert X-ray studies in the near future about sample damage during measurements, while suggesting the possibility of new applications. Also the obtained results show a new availability of the in-situ SR-STM system.

Stabilization of a Metastable Fibrous Bi 21.2(1)(Mn 1–xCo x ) 20 Phase with Pseudo-Pentagonal Symmetry Prepared Using a Bi Self-Flux

DOE PAGES

Thimmaiah, Srinivasa; Taufour, Valentin; Iowa State Univ., Ames, IA; ...

2016-11-15

Bi 21.2(1)(Mn 1–xCo x ) 20 is a new metastable phase which is synthesized via Bi self-flux, adopts a highly fibrous morpholo-gy, and decomposes endothermically near 168 °C. It crystallizes in the orthorhombic space group Imma with unit cell parameters α = 19.067(4) Å, $b$ = 4.6071(10) Å and c = 11.583(4) Å, adopting a low-temperature modification of BiNi-type structure by forming columns along the b-axis. Wave-length-dispersive X-ray spectroscopy (WDS) confirms the presence of Co in the structure, which is found to be 7 at.%. In each column, the transition metal (T) and Bi atoms construct a double-walled nanotubular arrangementmore » of atoms around the disordered central Bi atoms. Electronic structure calculations (LMTO-ASA, LSDA) show that the calculated Fermi level falls into a pseudogap and also indicate a possible low-temperature magnetic ordering in the phase.« less

Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN)bis­(4-sulfamoylbenzoato-κO 1)copper(II)

PubMed Central

Hökelek, Tuncer; Yavuz, Vijdan; Dal, Hakan; Necefoğlu, Hacali

2018-01-01

In the crystal of the title complex, [Cu(C7H6NO4S)2(C6H6N2O)2(H2O)], the CuII cation and the O atom of the coordinated water mol­ecule reside on a twofold rotation axis. The CuII ion is coordinated by two carboxyl­ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol­ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the mol­ecules are linked via O—H⋯O and N—H⋯O hydrogen bonds with R 2 2(8) and R 2 2(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (42.2%), H⋯H (25.7%) and H⋯C/C⋯H (20.0%) inter­actions. PMID:29416889

New Structured Laves Phase in the Mg-In-Ca System with Nontranslational Symmetry and Two Unit Cells

NASA Astrophysics Data System (ADS)

Xie, Hongbo; Pan, Hucheng; Ren, Yuping; Wang, Liqing; He, Yufeng; Qi, Xixi; Qin, Gaowu

2018-02-01

All of the A B2 Laves phases discovered so far satisfy the general crystalline structure characteristic of translational symmetry; however, we report here a new structured Laves phase directly precipitated in an aged Mg-In-Ca alloy by using aberration-corrected scanning transmission electron microscopy. The nanoprecipitate is determined to be a (Mg,In ) 2Ca phase, which has a C 14 Laves structure (hcp, space group: P 63/m m c , a =6.25 Å , c =10.31 Å ) but without any translational symmetry on the (0001) p basal plane. The (Mg,In ) 2Ca Laves phase contains two separate unit cells promoting the formation of five tiling patterns. The bonding of these patterns leads to the generation of the present Laves phase, followed by the Penrose geometrical rule. The orientation relationship between the Laves precipitate and Mg matrix is (0001) p//(0001) α and [11 ¯00 ] p//[112 ¯0 ] α . More specifically, in contrast to the traditional view that the third element would orderly replace other atoms in a manner of layer by layer on the close-packed (0001) L plane, the In atoms here have orderly occupied certain position of Mg atomic columns along the [0001] L zone axis. The finding would be interesting and important for understanding the formation mechanism of Laves phases, and even atom stacking behavior in condensed matter.

Superradiance in a Large and Dilute Cloud of Cold Atoms in the Linear-Optics Regime.

PubMed

Araújo, Michelle O; Krešić, Ivor; Kaiser, Robin; Guerin, William

2016-08-12

Superradiance has been extensively studied in the 1970s and 1980s in the regime of superfluorescence, where a large number of atoms are initially excited. Cooperative scattering in the linear-optics regime, or "single-photon superradiance," has been investigated much more recently, and superradiant decay has also been predicted, even for a spherical sample of large extent and low density, where the distance between atoms is much larger than the wavelength. Here, we demonstrate this effect experimentally by directly measuring the decay rate of the off-axis fluorescence of a large and dilute cloud of cold rubidium atoms after the sudden switch off of a low-intensity laser driving the atomic transition. We show that, at large detuning, the decay rate increases with the on-resonance optical depth. In contrast to forward scattering, the superradiant decay of off-axis fluorescence is suppressed near resonance due to attenuation and multiple-scattering effects.

From solid solution to cluster formation of Fe and Cr in α-Zr

NASA Astrophysics Data System (ADS)

Burr, P. A.; Wenman, M. R.; Gault, B.; Moody, M. P.; Ivermark, M.; Rushton, M. J. D.; Preuss, M.; Edwards, L.; Grimes, R. W.

2015-12-01

To understand the mechanisms by which the re-solution of Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, the solubility and clustering of Fe and Cr in model binary Zr alloys was investigated using a combination of experimental and modelling techniques - atom probe tomography (APT), x-ray diffraction (XRD), thermoelectric power (TEP) and density functional theory (DFT). Cr occupies both interstitial and substitutional sites in the α-Zr lattice; Fe favours interstitial sites, and a low-symmetry site that was not previously modelled is found to be the most favourable for Fe. Lattice expansion as a function of Fe and Cr content in the α-Zr matrix deviates from Vegard's law and is strongly anisotropic for Fe additions, expanding the c-axis while contracting the a-axis. Matrix content of solutes cannot be reliably estimated from lattice parameter measurements, instead a combination of TEP and APT was employed. Defect clusters form at higher solution concentrations, which induce a smaller lattice strain compared to the dilute defects. In the presence of a Zr vacancy, all two-atom clusters are more soluble than individual point defects and as many as four Fe or three Cr atoms could be accommodated in a single Zr vacancy. The Zr vacancy is critical for the increased apparent solubility of defect clusters; the implications for irradiation induced microstructure changes in Zr alloys are discussed.

Monochloro non-bridged half-metallocene-type zirconium complexes containing phosphine oxide-(thio)phenolate chelating ligands as efficient ethylene polymerization catalysts.

PubMed

Tang, Xiao-Yan; Wang, Yong-Xia; Liu, San-Rong; Liu, Jing-Yu; Li, Yue-Sheng

2013-01-14

A series of novel monochloro half-zirconocene complexes containing phosphine oxide-(thio)phenolate chelating ligands of the type, ClCp'Zr[X-2-R(1)-4-R(2)-6-(Ph(2)P=O)C(6)H(2)](2) (Cp' = C(5)H(5), 2a: X = O, R(1) = Ph, R(2) = H; 2b: X = O, R(1) = F, R(2) = H; 2c: X = O, R(1) = (t)Bu, R(2) = H; 2d: X = O, R(1) = R(2) = (t)Bu; 2e: X = O, R(1) = SiMe(3), R(2) = H; 2f: X = S, R(1) = SiMe(3), R(2) = H; Cp' = C(5)Me(5), 2g: X = O, R(1) = SiMe(3), R(2) = H), have been synthesized in high yields. These complexes were identified by (1)H {(13)C} NMR and elemental analyses. Structures for 2b, 2c and 2f were further confirmed by X-ray crystallography. Structural characterization of these complexes reveals crowded environments around the zirconium. Complexes 2b and 2c adopt six-coordinate, distorted octahedral geometry around the zirconium center, in which the equatorial positions are occupied by three oxygen atoms of two chelating phosphine oxide-bridged phenolate ligands and a chlorine atom. The cyclopentadienyl ring and one oxygen atom of the ligand are coordinated on the axial position. Complex 2f also folds a six-coordinate, distorted octahedral geometry around the Zr center, consisting of a Cp-Zr-O (in P=O) axis [177.16°] and a distorted plane of two sulfur atoms and one oxygen atom of two chelating phosphine oxide-bridged thiophenolate ligands as well as a chlorine atom. When activated by modified methylaluminoxane (MMAO), all the complexes exhibited high activities towards ethylene polymerization at high temperature (75 °C), giving high molecular weight polymers with unimodal molecular weight distribution. The formation of 14-electron, cationic metal alkyl species might come from the Zr-O (in phenol ring) bond cleavage based on the DFT calculations study.

Solid Lubrication Fundamentals and Applications. Properties of Clean Surfaces: Adhesion, Friction, and Wear

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1998-01-01

This chapter presents the adhesion, friction, and wear behaviors of smooth, atomically clean surfaces of solid-solid couples, such as metal-ceramic couples, in a clean environment. Surface and bulk properties, which determine the adhesion, friction, and wear behaviors of solid-solid couples, are described. The primary emphasis is on the nature and character of the metal, especially its surface energy and ductility. Also, the mechanisms of friction and wear for clean, smooth surfaces are stated.

Neutron diffraction studies of some rare earth-transition metal deuterides

NASA Astrophysics Data System (ADS)

James, W. J.

1984-04-01

Neutron diffraction studies of the ternary alloy system Y6(Fel-xMnx)23 reveal that the unusual magnetic behavior upon substitution of Mn or Fe into the end members, is a consequence of atomic ordering wherein there is strong site preference of Mn for the f sub 2 sites and of Fe for the f sub 1 sites. In the Mn-rich compositions, Fe is found to have no spontaneous moments. Therefore, the long range magnetic ordering arises solely from Mn-Mn interactions. Upon substitution of Mn into the Fe-rich ternaries, the Fe moments are considerably reduced. Neutron diffraction studies of Y6Mn23D23 show that a transition occurs below 180K from a fcc structure to a primitive tetragonal structure, space group P4/mmm with the onset of antiferromagnetic ordering. The Mn moments are directed along the c-axis. The transition probably results from atomic ordering of the D atoms at low temperature which induces c axis magnetic ordering. The question of the appropriate space group of LaNi4.5Al0.5D4.5, P6/mmm or P3/m has been resolved by a careful refinement and analysis of neutron diffraction data. The preferred space group is P6/mmm. Neutron powder diffraction and thermal magnetization measurements on small single crystals of ErNi3, ErCo3, and ErFe3 (space group R3m) show that the magnetocrystalline properties are a consequence of competing local site anisotropies between the two non-equivalent crystallographic sites of Er and two of the three non-equivalent sites of the 3d-transition metal.

Local atomic and magnetic structure of dilute magnetic semiconductor (Ba ,K ) (Zn,Mn ) 2As2

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Gong, Zizhou; Terban, Maxwell W.; Banerjee, Soham; Chen, Bijuan; Jin, Changqing; Feygenson, Mikhail; Uemura, Yasutomo J.; Billinge, Simon J. L.

2016-09-01

We have studied the atomic and magnetic structure of the dilute ferromagnetic semiconductor system (Ba ,K )(Zn ,Mn )2As2 through atomic and magnetic pair distribution function analysis of temperature-dependent x-ray and neutron total scattering data. We detected a change in curvature of the temperature-dependent unit cell volume of the average tetragonal crystallographic structure at a temperature coinciding with the onset of ferromagnetic order. We also observed the existence of a well-defined local orthorhombic structure on a short length scale of ≲5 Å , resulting in a rather asymmetrical local environment of the Mn and As ions. Finally, the magnetic PDF revealed ferromagnetic alignment of Mn spins along the crystallographic c axis, with robust nearest-neighbor ferromagnetic correlations that exist even above the ferromagnetic ordering temperature. We discuss these results in the context of other experiments and theoretical studies on this system.

Rayleigh scattering of twisted light by hydrogenlike ions

NASA Astrophysics Data System (ADS)

Peshkov, A. A.; Volotka, A. V.; Surzhykov, A.; Fritzsche, S.

2018-02-01

The elastic Rayleigh scattering of twisted light and, in particular, the polarization (transfer) of the scattered photons have been analyzed within the framework of second-order perturbation theory and Dirac's relativistic equation. Special attention was paid hereby to the scattering on three different atomic targets: single atoms, a mesoscopic (small) target, and a macroscopic (large) target, which are all centered with regard to the beam axis. Detailed calculations of the polarization Stokes parameters were performed for C5 + ions and for twisted Bessel beams. It is shown that the polarization of scattered photons is sensitive to the size of an atomic target and to the helicity, the opening angle, and the projection of the total angular momentum of the incident Bessel beam. These computations indicate more that the Stokes parameters of the (Rayleigh) scattered twisted light may significantly differ from their behavior for an incident plane-wave radiation.

STM/STS Study of the Sb (111) Surface

NASA Astrophysics Data System (ADS)

Chekmazov, S. V.; Bozhko, S. I.; Smirnov, A. A.; Ionov, A. M.; Kapustin, A. A.

An Sb crystal is a Peierls insulator. Formation of double layers in the Sb structure is due to the shift of atomic planes (111) next but one along the C3 axis. Atomic layers inside the double layer are connected by covalent bonds. The interaction between double layers is determined mainly by Van der Waals forces. The cleave of an Sb single crystal used to be via break of Van der Waals bonds. However, using scanning tunneling microscopy (STM) and spectroscopy (STS) we demonstrated that apart from islands equal in thickness to the double layer, steps of one atomic layer in height also exist on the cleaved Sb (111) surface. Formation of "unpaired" (111) planes on the surface leads to a local break of conditions of Peierls transition. STS experiment reveals higher local density of states (LDOS) measured for "unpaired" (111) planes in comparison with those for the double layer.

2-(4,5-Dihydro-1H-imidazol-2-yl)­pyridine

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

In the mol­ecule of the title compound, C8H9N3, a new imidazoline derivative, the six- and five-membered rings are slightly twisted away from each other, forming a dihedral angle of 7.96 (15)°. In the crystal structure, neighbouring mol­ecules are linked together by inter­molecular N—H⋯N hydrogen bonds into extended one-dimensional chains along the a axis. The pyridine N atom is in close proximity to a carbon-bound H atom of the imidazoline ring, with an H⋯N distance of 2.70 Å, which is slightly shorter than the sum of the van der Waals radii of these atoms (2.75 Å). The crystal structure is further stabilized by inter­molecular C—H⋯π and π–π inter­actions (centroid-to-centroid distance 3.853 Å). PMID:21582505

Active cleaning technique for removing contamination from optical surfaces in space

NASA Technical Reports Server (NTRS)

Shannon, R. L.; Gillette, R. B.; Cruz, G. A.

1973-01-01

An active cleaning technique for removing contaminants from optical surfaces in space was investigated with emphasis on the feasibility of using plasma exposure as a means of in-situ cleaning. The major work accomplished includes: (1) development of an in-situ reflectometer for use in conjunction with the contaminant film deposition/cleaning facility; (2) completion of Apollo Telescope Mount (ATM) filter treatment experiments to assess the effects of plasma exposure on the UV transmittance; (3) attempts to correlate the atomic oxygen flux with cleaning rate; (4) completion of in-situ butadien contamination/plasma cleaning/UV reflectance measurement experiments; (5) carbon cleaning experiments using various gases; (6) completion of silicone contamination/cleaning experiments; and (7) experiments conducted at low chamber pressures to determine cleaning rate distribution and contamination of surfaces adjacent to those being cleaned.

Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite

PubMed Central

Friederichs, Robert J.; Chappell, Helen F.; Shepherd, David V.; Best, Serena M.

2015-01-01

Experimental chemistry and atomic modelling studies were performed here to investigate a novel ionic co-substitution in hydroxyapatite (HA). Zinc, silicate co-substituted HA (ZnSiHA) remained phase pure after heating to 1100°C with Zn and Si amounts of 0.6 wt% and 1.2 wt%, respectively. Unique lattice expansions in ZnSiHA, silicate Fourier transform infrared peaks and changes to the hydroxyl IR stretching region suggested Zn and silicate co-substitution in ZnSiHA. Zn and silicate insertion into HA was modelled using density functional theory (DFT). Different scenarios were considered where Zn substituted for different calcium sites or at a 2b site along the c-axis, which was suspected in singly substituted ZnHA. The most energetically favourable site in ZnSiHA was Zn positioned at a previously unreported interstitial site just off the c-axis near a silicate tetrahedron sitting on a phosphate site. A combination of experimental chemistry and DFT modelling provided insight into these complex co-substituted calcium phosphates that could find biomedical application as a synthetic bone mineral substitute. PMID:26040597

Coordination of XeF2 to calcium and cadmium hexafluorophosphates(V).

PubMed

Bunic, Tina; Tavcar, Gasper; Tramsek, Melita; Zemva, Boris

2006-02-06

[M(XeF2)5](PF6)2 (M = Ca, Cd) complexes were prepared by the reaction of MF2 and XeF2 under pressure of gaseous PF5 in anhydrous HF as solvent. The coordination sphere of the Ca atom consists of nine fluorine atoms: three from two PF6(-) units (one bidentate and one monodentate) and one from each of six XeF2 molecules. The coordination sphere of the Cd atom consists of eight fluorine atoms: one from each of two PF6(-) units and one from each of six XeF2 molecules. Two of the XeF2 ligands about M in each compound are bridging ligands and are each linked to two M, generating infinite (-M-F-Xe-F-M-F-Xe-F-) chains along the b-axis in the Ca salt and along the c-axis in the Cd compound. The Cd2+ cation is smaller and more electronegative than the Ca2+ cation. These differences account for the higher F ligand coordination in the Ca2+ salt and for other structural features that distinguish them. The different stoichiometry of the PF6(-) salts when compared with their AsF6(-) analogues, which have the composition [M(XeF2)4](AsF6)2 (M = Ca, Cd), is in accord with the lower F ligand charge in the AsF6(-) when compared with that in the PF6(-) compound. Indeed, the AsF6(-) ligand charges appear to be similar to those in the XeF2-bridged species.

A Spin-Canted Antiferromagnetic Ground State in CeRu2Al10

NASA Astrophysics Data System (ADS)

Dean, Philip; Muro, Yuji; Takabatake, Toshiro; Hatton, Peter D.

2018-01-01

Resonant polarised soft x-ray scattering at the cerium M-edge has been used to refine the magnetic structure of CeRu2Al10. A strong resonant feature at the cerium MIV-edge was observed at the disallowed (0,1,0) Bragg position, consistent with previous neutron diffraction refinement of the moment pointing along the c-axis. The magnetic peak was found to have a temperature dependence expected for the paramagnetic-antiferromagnetic transition, disappearing above around 30 K. The polarisation dependence of the scattered x-rays conclusively shows that the low-temperature antiferromagnetic structure is non-collinear in nature. Fitting the polarisation dependence of the obtained Stokes parameters was undertaken with models for canting along either the a-axis or the b-axis. The experimental data agrees better with the model involving canting towards the a-axis. However, this is inconsistent with the Cmcm space group, suggestive of a symmetry lowering to either Pmnm or Cm2m. The resulting model is then achieved with a 9.6° ± 1.1 canting of the moments towards the a-axis. No resonance features were observed at the ruthenium L-edges. This suggests that the ruthenium atoms play no part in the antiferromagnetic ordering.

The effect of internal rotation in p-methyl anisole studied by microwave spectroscopy

NASA Astrophysics Data System (ADS)

Ferres, Lynn; Stahl, Wolfgang; Kleiner, Isabelle; Nguyen, Ha Vinh Lam

2018-01-01

The Fourier transform microwave spectrum of p-methyl anisole, CH3C6H4OCH3, was measured in the frequency range from 2 to 26.5 GHz under molecular jet conditions. The conformational analysis yielded only one stable conformer, in which all heavy atoms are co-planar, and which was identified after analyzing the spectrum by comparison with the results from quantum chemical calculations. The barrier of the V3 potential of the ring methyl rotor was found to be 49.6370(1) cm-1, and was compared with that found in other para-substituted toluenes as well as in o-methyl anisole. A comparison between two theoretical approaches treating internal rotations, the rho axis method (program BELGI-Cs) and combined axis method (program XIAM), was also performed.

Correlation between the Knight shift of chemisorbed CO and the Fermi level local density of states at clean platinum catalyst surfaces

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

Tong, Y.Y.; Rice, C.; Godbout, N.

1999-04-07

Due to its fundamental importance in heterogeneous catalysis, as well as in electrocatalysis, the chemisorption and reaction of CO on transition metal surfaces has been an important focus of modern surface science. Here, the NMR spectroscopy of {sup 13}CO adsorbed onto transition metal surfaces has been shown to be a very powerful probe of molecular structure and dynamics of CO itself, as well as a probe of the electronic properties of the transition metal surfaces onto which it is adsorbed. The authors have investigated the {sup 195}Pt and {sup 13}C nuclear magnetic resonance (NMR) spectroscopy of clean-surface platinum catalysts andmore » of CO chemisorbed onto Pt catalysts surfaces. They use Knight shift, relaxation, and J-coupling data to deduce information about the Fermi level local density of states (E{sub f}-LDOS) at catalyst surfaces. There is a linear correlation between the Knight shifts of chemisorbed CO and the clean surface E{sub f}-LDOS of platinum onto which the CO is bound, as determined by {sup 13}C and {sup 195}Pt NMR. The correlation amounts to {approximately} 12 ppm/Ry{sup {minus}1} {center_dot} atom{sup {minus}1}, the same as that which can be deduced for CO on palladium, as well as from the electrode potential dependence of {sup 13}C Knight shifts and infrared vibrational frequencies, {nu}{sub CO}, and the relationship between {nu}{sub CO} and the E{sub f}-LDOS at clean platinum surfaces. The ability to now directly relate meal and adsorbate electronic properties opens up new avenues for investigating metal-ligand interactions in heterogeneous catalysis and electrocatalysis.« less

First principles study of hydrogen behaviors in hexagonal tungsten carbide

NASA Astrophysics Data System (ADS)

Kong, Xiang-Shan; You, Yu-Wei; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.

2011-11-01

Understanding the behaviors of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Here, we have used first principles calculations to study the hydrogen behavior in WC. It is found that the most stable interstitial site for the hydrogen atom is the projection of the octahedral interstitial site on tungsten basal plane, followed by the site near the projection of the octahedral interstitial site on carbon basal plane. The binding energy between two interstitial hydrogen atoms is negative, suggesting that hydrogen itself is not capable of trapping another hydrogen atoms to form hydrogen molecule. The calculated results on the interaction between hydrogen and vacancy indicate that hydrogen atom is preferably trapped by vacancy defects and hydrogen molecule can not be formed in mono-vacancy. In addition, the hydrogen atom bound to carbon is only found in tungsten vacancy. We also study the migrations of hydrogen in WC and find that the interstitial hydrogen atom prefers to diffuse along the c-axis. Our studies provide some explanations for the results of the thermal desorption process of energetic hydrogen ion implanted into WC.

Large-Area Atomic Oxygen Facility Used to Clean Fire-Damaged Artwork

NASA Technical Reports Server (NTRS)

Rutledge, Sharon K.; Banks, Bruce A.; Steuber, Thomas J.; Sechkar, Edward A.

2000-01-01

In addition to completely destroying artwork, fires in museums and public buildings can soil a displayed artwork with so much accumulated soot that it can no longer be used for study or be enjoyed by the public. In situations where the surface has not undergone extensive charring or melting, restoration can be attempted. However, soot deposits can be very difficult to remove from some types of painted surfaces, particularly when the paint is fragile or flaking or when the top surface of the paint binder has been damaged. Restoration typically involves the use of organic solvents to clean the surface, but these solvents may cause the paint layers to swell or leach out. Also, immersion of the surface or swabbing during solvent cleaning may move or remove pigment through mechanical contact, especially if the fire damage extends into the paint binder. A noncontact technique of removing organic deposits from surfaces was developed out of NASA research on the effects of oxygen atoms on various materials. Atomic oxygen is present in the atmosphere surrounding the Earth at the altitudes where satellites typically orbit. It can react chemically with surface coatings or deposits that contain carbon. In the reaction, the carbon is converted to carbon monoxide and some carbon dioxide. Water vapor is also a byproduct of the reaction if the surface contains carbon-hydrogen bonds. To study this reaction, NASA developed Earth-based facilities to produce atomic oxygen for material exposure and testing. A vacuum facility designed and built by the Electro-Physics Branch of the NASA Glenn Research Center at Lewis Field to provide atomic oxygen over a large area for studying reactions in low Earth orbit has been used to successfully clean several full-size paintings. (This facility can accommodate paintings up to 1.5 by 2.1 m. The atomic oxygen plasma is produced between two large parallel aluminum plates using a radiofrequency power source operating at roughly 400 W. Atomic oxygen is generated uniformly over this area at an operating pressure of 1 to 5 mtorr.

Low-temperature formation of c-axis-oriented aluminum nitride thin films by plasma-assisted reactive pulsed-DC magnetron sputtering

NASA Astrophysics Data System (ADS)

Takenaka, Kosuke; Satake, Yoshikatsu; Uchida, Giichiro; Setsuhara, Yuichi

2018-01-01

The low-temperature formation of c-axis-oriented aluminum nitride thin films was demonstrated by plasma-assisted reactive pulsed-DC magnetron sputtering. The effects of the duty cycle at the pulsed-DC voltage applied to the Al target on the properties of AlN films formed via inductively coupled plasma (ICP)-enhanced pulsed-DC magnetron sputtering deposition were investigated. With decreasing duty cycle at the target voltage, the peak intensity of AlN(0002) increased linearly. The surface roughness of AlN films decreased since there was an increase in film density owing to the impact of energetic ions on the films together with the enhancement of nitriding associated with the relative increase in N radical flux. The improvement of both the crystallinity and surface morphology of AlN films at low temperatures is considered to be caused by the difference between the relative flux values of ions and sputtered atoms.

Atomic Oxygen Treatment Technique for Removal of Smoke Damage from Paintings

NASA Technical Reports Server (NTRS)

Rutledge, S. K.; Banks, B. A.

1997-01-01

Soot deposits that can accumulate on surfaces of a painting during a fire can be difficult to clean from some types of paintings without damaging the underlying paint layers. A non-contact technique has been developed which can remove the soot by allowing a gas containing atomic oxygen to flow over the surface and chemically react with the soot to form carbon monoxide and carbon dioxide. The reaction is limited to the surface, so the underlying paint is not touched. The process can be controlled so that the cleaning can be stopped once the paint surface is reached. This paper describes the smoke exposure and cleaning of untreated canvas, acrylic gesso, and sections of an oil painting using this technique. The samples were characterized by optical microscopy and reflectance spectroscopy.

Crystal structure of 2-((1E)-{2-[bis­(2-methyl­benzyl­sulfan­yl)methyl­idene]hydrazin-1-yl­idene}meth­yl)-6-meth­oxy­phenol

PubMed Central

Yusof, Enis Nadia Md; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R. T.

2015-01-01

In the title compound, C25H26N2O2S2, the central CN2S2 atoms are almost coplanar (r.m.s. deviation = 0.0058 Å). One phenyl ring clearly lies to one side of the central plane, while the other is oriented in the plane but splayed. Despite the different relative orientations, the phenyl rings form similar dihedral angles of 64.90 (3) and 70.06 (3)° with the central plane, and 63.28 (4)° with each other. The benzene ring is twisted with respect to the central plane, forming a dihedral angle of 13.17 (7)°. The S2C=N, N—N and N—N=C bond lengths of 1.2919 (19), 1.4037 (17) and 1.2892 (19) Å, respectively, suggest limited conjugation over these atoms; the configuration about the N—N=C bond is E. An intra­molecular O—H⋯N hydrogen bond is noted. In the crystal, phen­yl–meth­oxy C—H⋯O and phen­yl–phenyl C—H⋯π inter­actions lead to supra­molecular double chains parallel to the b axis. These are connected into a layer via meth­yl–phenyl C—H⋯π inter­actions, and layers stack along the a axis, being connected by weak π–π inter­actions between phenyl rings [inter-centroid distance = 3.9915 (9) Å] so that a three-dimensional architecture ensues. PMID:26029435

Multiphoton Production and Detection of Atoms.

DTIC Science & Technology

1985-04-01

photodissociation of metal ligand analogues of ferrocene would cleanly photodis- sociate to give metal atoms, producing atomic cobalt, ruthinium, nickel...in the exper- iments with triphenyl phosphine and phosphine , only at high I pressures, with a long-pulse (1 microsecond) laser. Sulphur atoms were...unassigned in our experiments. These probably originate in the poorly understood metastable SO state. Ashfold et.al., in their work on MPD/MPI on phosphine

Crystal structure of tetra­kis­[μ2-2-(di­methyl­amino)­ethano­lato-κ3 N,O:O]di-μ3-hydroxido-di­thio­cyanato-κ2 N-dichromium(III)dilead(II) di­thio­cyanate aceto­nitrile monosolvate

PubMed Central

Rusanova, Julia A.; Semenaka, Valentyna V.; Omelchenko, Irina V.

2016-01-01

The tetra­nuclear complex cation of the title compound, [Cr2Pb2(NCS)2(OH)2(C4H10NO)4](SCN)2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The CrIII ion is coordinated in a distorted octa­hedron, which involves two N atoms of one bidentate ligand and one thio­cyanate anion, two μ2-O atoms of 2-(di­methyl­amino)­ethano­late ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the PbII ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb⋯S inter­actions involving the coordinating and non-coordinating thio­cyanate anions are observed. In the crystal, the complex cations are linked through the thio­cyanate anions via the Pb⋯S inter­actions and O—H⋯N hydrogen bonds into chains along the c axis. The chains are further linked together via S⋯S contacts. The contribution of the disordered solvent aceto­nitrile mol­ecule was removed with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9–18] procedure in PLATON. The solvent is included in the reported mol­ecular formula, weight and density. PMID:27375871

A New Technique to Produce Clean and Thin Silicon Films In Situ in a UHV Electron Microscope for TEM-TED Studies of Surfaces

NASA Astrophysics Data System (ADS)

Ozawa, Soh-ichiro; Yamanaka, Akira; Kobayashi, Kunio; Tanishiro, Yasumasa; Yagi, Katsumichi

1990-04-01

A new technique of in situ oxygen gas reaction thinning of Si films at around 750-800°C in an ultrahigh-vacuum electron microscope was developed. The technique produced films as thin as 10 to 20 nm. Such a thin film allows us to observe surface atomic steps, out-of-phase boundaries and {1/7 0}, {1/7 1/7} and {2/7 0} spots from the Si(111)7× 7 surface. These spots were not observed in previous studies, having been masked by strong inelastic scattering. The technique is useful not only for detecting clear diffraction spots of kinematical intensity for surface structure analysis but also for observation of high-resolution plan-view structure images of clean and adsorbed surfaces.

A dark-line two-dimensional magneto-optical trap of 85Rb atoms with high optical depth.

PubMed

Zhang, Shanchao; Chen, J F; Liu, Chang; Zhou, Shuyu; Loy, M M T; Wong, G K L; Du, Shengwang

2012-07-01

We describe the apparatus of a dark-line two-dimensional (2D) magneto-optical trap (MOT) of (85)Rb cold atoms with high optical depth (OD). Different from the conventional configuration, two (of three) pairs of trapping laser beams in our 2D MOT setup do not follow the symmetry axes of the quadrupole magnetic field: they are aligned with 45° angles to the longitudinal axis. Two orthogonal repumping laser beams have a dark-line volume in the longitudinal axis at their cross over. With a total trapping laser power of 40 mW and repumping laser power of 18 mW, we obtain an atomic OD up to 160 in an electromagnetically induced transparency (EIT) scheme, which corresponds to an atomic-density-length product NL = 2.05 × 10(15) m(-2). In a closed two-state system, the OD can become as large as more than 600. Our 2D MOT configuration allows full optical access of the atoms in its longitudinal direction without interfering with the trapping and repumping laser beams spatially. Moreover, the zero magnetic field along the longitudinal axis allows the cold atoms maintain a long ground-state coherence time without switching off the MOT magnetic field, which makes it possible to operate the MOT at a high repetition rate and a high duty cycle. Our 2D MOT is ideal for atomic-ensemble-based quantum optics applications, such as EIT, entangled photon pair generation, optical quantum memory, and quantum information processing.

Crystal structures and transition mechanism of VO{sub 2}(A)

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

Oka, Yoshio; Yao, Takeshi; Yamamoto, Naoichi

1998-12-01

Structures of VO{sub 2}(A) have been redetermined by single-crystal diffractometry for low- (LTP) and high-temperature (HTP) phases at 298 and 473 K, respectively. The LTP adopts the tetragonal system P4/ncc with a = 8.4403(9) {angstrom}, c = 7.666(1) {angstrom}, and Z = 16, whereas the HTP adopts the body-centered tetragonal system I4/m with a = 8.476(2) {angstrom}, c = 3.824(2) {angstrom}, and Z = 8. The refinements led to R/R{sub w} = 0.031/0.032 for LTP and 0.012/0.033 for HTP. The structures of both phases consist of edge-sharing VO{sub 6} octahedra and exhibit quite similar oxygen frameworks. Through the transition themore » V{sup 4+}-V{sup 4+} bonding in LTP with a distance of 2.7695(8) {angstrom} is dissociated in HTP to a distance of 3.0794(3) {angstrom}. The transition occurs with cooperative movements of the V atoms, namely, a rotation around the c axis and a shift along the c axis. Strangely, twinning is induced on the LTP to HTP transition but disappears on the reverse transition.« less

Experimental comparative study of doublet and triplet impinging atomization of gelled fuel based on PIV

NASA Astrophysics Data System (ADS)

Yang, Jian-lu; Li, Ning; Weng, Chun-sheng

2016-10-01

Gelled propellant is promising for future aerospace application because of its combination of the advantages of solid propellants and liquid propellants. An effort was made to reveal the atomization properties of gelled fuel by particle image velocimetry (PIV) system. The gelled fuel which was formed by gasoline and Nano-silica was atomized using a like-doublet impingement injector and an axisymmetric like-triplet impingement injector. The orifice diameter and length of the nozzle used in this work were of 0.8mm, 4.8mm, respectively. In the impinging spray process, the impingement angles were set at 90° and 120°, and the injection pressures were of 0.50MPa and 1.00MPa. The distance from the exit of the orifice to the impingement point was fixed at 9.6mm. In this study, high-speed visualization and temporal resolution particle image velocimetry techniques were employed to investigate the impingement atomization characteristics. The experimental investigation demonstrated that a long narrow high speed droplets belt formed around the axis of symmetry in the like-doublet impinging atomization area. However, there was no obvious high-speed belt with impingement angle 2θ = 90° and two high-speed belts appeared with impingement angle 2θ = 120° in the like-doublet impingement spray field. The high droplet velocity zone of the like-doublet impingement atomization symmetrically distributed around the central axis, and that of the like-triplet impingement spray deflected to the left of the central axis - opposite of injector. Although the droplets velocity distribution was asymmetry of like-triplet impingement atomization, the injectors were arranged like axisymmetric conical shape, and the cross section of spray area was similar to a circle rather than a narrow rectangle like the like-doublet impingement atomization.

catena-Poly[[[di-aqua-bis-[1,2-bis-(pyridin-4-yl)diazene]copper(II)]-μ-1,2-bis-(pyridin-4-yl)diazene] bis-(perchlorate)].

PubMed

Ballestero-Martínez, Ernesto; Campos-Fernández, Cristian Saul; Soto-Tellini, Victor Hugo; Gonzalez-Montiel, Simplicio; Martínez-Otero, Diego

2013-06-01

In the title compound, {[Cu(C10H8N4)3(H2O)2](ClO4)2} n , the coordination environment of the cationic Cu(II) atom is distorted octa-hedral, formed by pairs of symmetry-equivalent 1,2-bis-(pyridin-4-yl)diazene ligands, bridging 1,2-bis-(pyridin-4-yl)diazene ligands and two non-equivalent water mol-ecules. The 1,2-bis-(pyridin-4-yl)diazene mol-ecules form polymeric chains parallel to [-101] via azo bonds which are situated about inversion centres. Since the Cu(II) atom is situated on a twofold rotation axis, the monomeric unit has point symmetry 2. The perchlorate anions are disordered in a 0.536 (9):0.464 (9) ratio and are acceptors of water H atoms in medium-strong O-H⋯O hydrogen bonds with graph set R 4 (4)(12). The water mol-ecules, which are coordinated to the Cu(II) atom and are hydrogen-bonded to the perchlorate anions, form columns parallel to [010]. A π-π inter-action [centroid-centroid distance = 3.913 (2) Å] occurs between pyridine rings, and weak C-H⋯O inter-actions also occur.

8-Hydr­oxy-5,6,7-trimeth­oxy-2-phenyl-4H-chromen-4-one

PubMed Central

Theodoro, Jahyr E.; Santos, Djalma; Pérez, Hiram; da Silva, Maria Fátima das Graças Fernandes; Ellena, J.

2008-01-01

In the title compound, C18H16O6, the benzopyran group is essentially planar, with the O atoms of the substituent groups lying close to its mean plane. The mol­ecular conformation is governed by intra­molecular inter­actions. The crystal packing is mainly determined by one classical inter­molecular hydrogen bond which gives rise to the formation of an infinite chain along the a axis. PMID:21202382

Growth of single crystal silicon carbide by halide chemical vapor deposition

NASA Astrophysics Data System (ADS)

Fanton, Mark A.

The goal of this thesis is to understand relationships between the major process variables and the growth rate, doping, and defect density of SiC grown by halide chemical vapor deposition (HCVD). Specifically this work addresses the maximum C/Si ratios that can be utilized for single crystal SiC growth by providing a thermodynamic model for determining the boundary between single crystal growth and SiC+C mixed phase growth in the Si-C-Cl-H system. SiC epitaxial layers ranging from 50--200microm thick were grown at temperatures near 2000°C on 6H and 4H-SiC substrates at rates up to 250microm/hr. Experimental trends in the growth rate as a function of precursor flow rates and temperature closely match those expected from thermodynamic equilibrium in a closed system. The equilibrium model can be used to predict the trends in growth rate with the changes in precursor flow rates as well as the boundary between deposition of pure SiC and deposition of a mixture of SiC and C. Calculation of the boundary position in terms of the SiCl 4 and CH4 concentrations provides an upper limit on the C/Si ratio that can be achieved for any given set of crystal growth conditions. The model can be adjusted for changes in temperature, pressure, and chlorine concentration as well. The boundary between phase pure and mixed phase growth was experimentally shown to be very abrupt, thereby providing a well defined window for Si-rich and C-rich growth conditions. Growth of SiC epitaxial layers by HCVD under both Si-rich and C-rich conditions generally yielded the same trends in dopant incorporation as those observed in conventional silane-based CVD processes. Nitrogen incorporation was highest on the C-face of 4H-SiC substrates but could be reduced to concentrations as low as 1x1015 atoms/cm3 at C/Si ratios greater than 1. Residual B concentrations were slightly higher for epitaxial layers grown on the Si-face of substrates. However, changes in the C/Si ratio had no effect on B incorporation at concentrations on the order of 1x10 15 atoms/cm3. No significant trends in structural quality or defect density were evident as the C/Si ratio was varied from 0.72 to 1.81. Structural quality and defect density were more closely related to substrate off-cut and polarity. The highest quality crystals were grown on the C-face of 4° off-axis substrates as measured by HRXRD rocking curves. Growth on on-axis substrates was most successful on the C-face, although the x-ray rocking curves were nearly twice as wide as those on off-axis substrates. Etch pit densities obtained by KOH etching layers grown on Si-face substrates were closely related to the defect density of the substrate not the C/Si ratio. Thick p-type layers with B or Al dopant concentrations on the order of 1019 atoms/cm3 were readily achieved with the HCVD process. Trimethylaluminum and BCl3 were successfully employed as dopant sources. Aluminum incorporation was sensitive to both the substrate surface polarity and the C/Si ratio employed for growth. Dopant concentrations were maximized under C-rich growth conditions on the Si-face of SiC substrates. Boron incorporation was insensitive to both the surface polarity of the substrate and the C/Si used for layer growth even though B appears to favor incorporation on Si lattice sites. Boron acceptors in HCVD grown SiC are not passivated by H to any significant extent based on a comparison of net acceptor concentrations and B doping concentrations. In addition, the lattice parameters epitaxial layers doped with B at concentrations on the order of 1019 atoms/cm3 showed no change as a function of B concentration. This was in contrast to the lattice parameter decrease as expected from a comparison between the size of the Si and B atoms. The HCVD process has demonstrated an order of magnitude higher growth rates than conventional SiC CVD and while providing control over the C/Si ratio. This allows the user to directly influence dopant incorporation and growth morphology. However, this control should also permit several other material properties to be tailored. (Abstract shortened by UMI.)

Delivery of paclitaxel from cobalt–chromium alloy surfaces without polymeric carriers

PubMed Central

Mani, Gopinath; Macias, Celia E.; Feldman, Marc D.; Marton, Denes; Oh, Sunho; Agrawal, C. Mauli

2014-01-01

Polymer-based carriers are commonly used to deliver drugs from stents. However, adverse responses to polymer coatings have raised serious concerns. This research is focused on delivering drugs from stents without using polymers or any carriers. Paclitaxel (PAT), an anti-restenotic drug, has strong adhesion towards a variety of material surfaces. In this study, we have utilized such natural adhesion property of PAT to attach these molecules directly to cobalt–chromium (Co–Cr) alloy, an ultra-thin stent strut material. Four different groups of drug coated specimens were prepared by directly adding PAT to Co–Cr alloy surfaces: Group-A (PAT coated, unheated, and ethanol cleaned); Group-B (PAT coated, heat treated, and ethanol cleaned); Group-C (PAT coated, unheated, and not ethanol cleaned); and Group-D (PAT coated, heat treated and not ethanol cleaned). In vitro drug release of these specimens was investigated using high performance liquid chromatography. Groups A and B showed sustained PAT release for up to 56 days. A simple ethanol cleaning procedure after PAT deposition can remove the loosely bound drug crystals from the alloy surfaces and thereby allowing the remaining strongly bound drug molecules to be released at a sustained rate. The heat treatment after PAT coating further improved the stability of PAT on Co–Cr alloy and allowed the drug to be delivered at a much slower rate, especially during the initial 7 days. The specimens which were not cleaned in ethanol, Groups C and D, showed burst release. PAT coated Co–Cr alloy specimens were thoroughly characterized using scanning electron microscopy, atomic force microscopy, and X-ray photoelectron spectroscopy. These techniques were collectively useful in studying the morphology, distribution, and attachment of PAT molecules on Co–Cr alloy surfaces. Thus, this study suggests the potential for delivering paclitaxel from Co–Cr alloy surfaces without using any carriers. PMID:20398928

Synthesis, Crystal Structure, and Topology-Symmetry Analysis of a New Modification of NaIn[IO3]4

NASA Astrophysics Data System (ADS)

Belokoneva, E. L.; Karamysheva, A. S.; Dimitrova, O. V.; Volkov, A. S.

2018-01-01

Crystals of new iodate NaIn[IO3]4 were prepared by the hydrothermal synthesis. The unit cell parameters are a = 7.2672(2) Å, b = 15.2572(6) Å, c = 15.0208(6) Å, β = 101.517(3)°, sp. gr. P21/ c. The formula was determined during the structure determination and refinement of a twinned crystal based on a set of reflections from the atomic planes of the major individual. The refinement with anisotropic displacement parameters was performed for both twin components to the final R factor of 0.050. The In and Na atoms are in octahedral coordination formed by oxygen atoms. The oxygen octahedra are arranged into columns by sharing edges, and the columns are connected by isolated umbrella-like [IO3]- groups to form layers. The new structure is most similar to the isoformular iodate NaIn[IO3]4, which crystallizes in the same sp. gr. P21/ c and is structurally similar, but has a twice smaller unit cell and is characterized by another direction of the monoclinic axis. The structural similarity and difference between the two phases were studied by topologysymmetry analysis. The formation of these phases is related to different combinations of identical one-dimensional infinite chains of octahedra.

Crystallographic tilt and in-plane anisotropies of an a-plane InGaN/GaN layered structure grown by MOCVD on r-plane sapphire using a ZnO buffer

NASA Astrophysics Data System (ADS)

Liu, H. F.; Liu, W.; Guo, S.; Chi, D. Z.

2016-03-01

High-resolution x-ray diffraction (HRXRD) was used to investigate the crystallographic tilts and structural anisotropies in epitaxial nonpolar a-plane InGaN/GaN grown by metal-organic chemical vapor deposition on r-plane sapphire using a ZnO buffer. The substrate had an unintentional miscut of 0.14° towards its [-4 2 2 3] axis. However, HRXRD revealed a tilt of 0.26° (0.20°) between the ZnO (GaN) (11-20) and the Al2O3 (1-102) atomic planes, with the (11-20) axis of ZnO (GaN) tilted towards its c-axis, which has a difference of 163° in azimuth from that of the substrate’s miscut. Excess broadenings in the GaN/ZnO (11-20) rocking curves (RCs) were observed along its c-axis. Specific analyses revealed that partial dislocations and anisotropic in-plane strains, rather than surface-related effects, wafer curvature or stacking faults, are the dominant factors for the structural anisotropy. The orientation of the partial dislocations is most likely affected by the miscut of the substrate, e.g. via tilting of the misfit dislocation gliding planes created during island coalescences. Their Burgers vector components in the growth direction, in turn, gave rise to crystallographic tilts in the same direction as that of the excess RC-broadenings.

Clinical and cost effectiveness of eight disinfection methods for terminal disinfection of hospital isolation rooms contaminated with Clostridium difficile 027.

PubMed

Doan, L; Forrest, H; Fakis, A; Craig, J; Claxton, L; Khare, M

2012-10-01

Clostridium difficile spores can survive in the environment for months or years, and contaminated environmental surfaces are important sources of nosocomial C. difficile transmission. To compare the clinical and cost effectiveness of eight C. difficile environmental disinfection methods for the terminal cleaning of hospital rooms contaminated with C. difficile spores. This was a novel randomized prospective study undertaken in three phases. Each empty hospital room was disinfected, then contaminated with C. difficile spores and disinfected with one of eight disinfection products: hydrogen peroxide vapour (HPV; Bioquell Q10) 350-700 parts per million (ppm); dry ozone at 25 ppm (Meditrox); 1000 ppm chlorine-releasing agent (Actichlor Plus); microfibre cloths (Vermop) used in combination with and without a chlorine-releasing agent; high temperature over heated dry atomized steam cleaning (Polti steam) in combination with a sanitizing solution (HPMed); steam cleaning (Osprey steam); and peracetic acid wipes (Clinell). Swabs were inoculated on to C. difficile-selective agar and colony counts were performed pre and post disinfection for each method. A cost-effectiveness analysis was also undertaken comparing all methods to the current method of 1000 ppm chlorine-releasing agent (Actichlor Plus). Products were ranked according to the log(10) reduction in colony count from contamination phase to disinfection. The three statistically significant most effective products were hydrogen peroxide (2.303); 1000 ppm chlorine-releasing agent (2.223) and peracetic acid wipes (2.134). The cheaper traditional method of using a chlorine-releasing agent for disinfection was as effective as modern methods. Copyright © 2012 The Healthcare Infection Society. Published by Elsevier Ltd. All rights reserved.

A reinvestigation of the crystal structure of α-Pb 2BiVO 6

NASA Astrophysics Data System (ADS)

Labidi, O.; Wignacourt, J. P.; Roussel, P.; Drache, M.; Conflant, P.; Steinfink, H.

2004-08-01

A previously reported β phase for Pb 2BiVO 6 has been characterized as a stable phase, and the phase transitions α→ β and β→ δ were identified in the mother phase as well as in Pb 2BiV 1- xM xO 6- y solid solutions (M=Cr, Mn); the high temperature form δ-Pb 2BiVO 6 eventually decomposes at 480 °C to a mixture of PbBiVO 5 and Pb 4BiVO 8 before showing recombination at 650 °C. The related substituted compositions behave the same way. The crystal structure of α-Pb 2BiVO 6 (I) is monoclinic, P2 1/ n, a=7.717(3) Å, b=5.845(3) Å, c=29.081(8) Å, β=94.27(1)°, Z=8. Oxygen atoms are in tetrahedral interstices formed by four Bi and Pb atoms. These tetrahedra articulate by BiPb edge sharing in two dimensions parallel to the b axis to form infinite chains. Mixed O(V Bi Pb) 4 tetrahedra bridge the O(Bi Pb) 4 ribbons by edge sharing to complete the three-dimensional articulation of the structure. α-Pb 2BiV 1- xMn xO 6- y ( x=0.06) (II) is monoclinic, P2 1/ m, a=7.684(3) Å, b=5.822(3) Å, c=14.708(6) Å, β=100.92(1)°, Z=4. Tetrahedral units of O(2Bi 2Pb) are also present in (II). They form dimers O 2Bi 4Pb 4 by BiBi edge sharing. The dimers form a chain along the b axis by sharing BiPb edges. Two independent MO 4 tetrahedra (M=V, Mn) are present in which one has V/Mn mixed occupancy. Both tetrahedra show statistical disorder by rotation around a VO apex. The disordered tetrahedral oxygen atoms are part of the coordination sphere of Bi and Pb. The matrix {-1 0 0, 0 -1 0, 1 0 2} relates the structures and unit cells of [I], and [II].

Pressure-induced spin reorientation transition in layered ferromagnetic insulator Cr2Ge2Te6

NASA Astrophysics Data System (ADS)

Lin, Zhisheng; Lohmann, Mark; Ali, Zulfikhar A.; Tang, Chi; Li, Junxue; Xing, Wenyu; Zhong, Jiangnan; Jia, Shuang; Han, Wei; Coh, Sinisa; Beyermann, Ward; Shi, Jing

2018-05-01

The anisotropic magnetoresistance (AMR) of Cr2Ge2Te6 (CGT), a layered ferromagnetic insulator, is investigated under an applied hydrostatic pressure up to 2 GPa. The easy-axis direction of the magnetization is inferred from the AMR saturation feature in the presence and absence of an applied pressure. At zero applied pressure, the easy axis is along the c direction or perpendicular to the layer. Upon application of a hydrostatic pressure > 1 GPa, the uniaxial anisotropy switches to easy-plane anisotropy which drives the equilibrium magnetization from the c axis to the a b plane at zero magnetic field, which amounts to a giant magnetic anisotropy energy change (> 100%). As the temperature is increased across the Curie temperature, the characteristic AMR effect gradually decreases and disappears. Our first-principles calculations confirm the giant magnetic anisotropy energy change with moderate pressure and assign its origin to the increased off-site spin-orbit interaction of Te atoms due to a shorter Cr-Te distance. Such a pressure-induced spin reorientation transition is very rare in three-dimensional ferromagnets, but it may be common to other layered ferromagnets with similar crystal structures to CGT, and therefore offers a unique way to control magnetic anisotropy.

Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

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

Silva, Arnaldo F.; Richter, Wagner E.; Bruns, Roy E., E-mail: bruns@iqm.unicamp.br

The Quantum Theory of Atoms In Molecules/Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) model has been used to investigate the electronic structure variations associated with intensity changes on dimerization for the vibrations of the water and hydrogen fluoride dimers as well as in the water-hydrogen fluoride complex. QCISD/cc-pVTZ wave functions applied in the QTAIM/CCFDF model accurately provide the fundamental band intensities of water and its dimer predicting symmetric and antisymmetric stretching intensity increases for the donor unit of 159 and 47 km mol{sup −1} on H-bond formation compared with the experimental values of 141 and 53 km mol{sup −1}. The symmetric stretching ofmore » the proton donor water in the dimer has intensity contributions parallel and perpendicular to its C{sub 2v} axis. The largest calculated increase of 107 km mol{sup −1} is perpendicular to this axis and owes to equilibrium atomic charge displacements on vibration. Charge flux decreases occurring parallel and perpendicular to this axis result in 42 and 40 km mol{sup −1} total intensity increases for the symmetric and antisymmetric stretches, respectively. These decreases in charge flux result in intensity enhancements because of the interaction contributions to the intensities between charge flux and the other quantities. Even though dipole flux contributions are much smaller than the charge and charge flux ones in both monomer and dimer water they are important for calculating the total intensity values for their stretching vibrations since the charge-charge flux interaction term cancels the charge and charge flux contributions. The QTAIM/CCFDF hydrogen-bonded stretching intensity strengthening of 321 km mol{sup −1} on HF dimerization and 592 km mol{sup −1} on HF:H{sub 2}O complexation can essentially be explained by charge, charge flux and their interaction cross term. Atomic contributions to the intensities are also calculated. The bridge hydrogen atomic contributions alone explain 145, 237, and 574 km mol{sup −1} of the H-bond stretching intensity enhancements for the water and HF dimers and their heterodimer compared with total increments of 149, 321, and 592 km mol{sup −1}, respectively.« less

Plasma Radiofrequency Discharges as Cleaning Technique for the Removal of C-W Coatings

NASA Astrophysics Data System (ADS)

Cremona, A.; Vassallo, E.; Caniello, R.; Ghezzi, F.; Grosso, G.; Laguardia, L.

2013-06-01

Erosion of materials by chemical and physical sputtering is one of the most concern of plasma wall interaction in tokamaks. In divertor ITER-like tokamaks, where carbon and tungsten are planned to be used, hydrogenated C-W mixed compounds are expected to form by erosion, transport and re-deposition processes. The selection of these materials as divertor components involves lifetime and safety issues due to tritium retention in carbon co-deposits. In this paper a cleaning technique based on RF (13.56 MHz) capacitively coupled H2/Ar plasmas has been used to remove C-W mixed materials from test specimens. The dependence of the removal rate on the H2/Ar ratio and on the plasma pressure has been investigated by X-ray photoelectron spectroscopy, atomic force microscopy, profilometry as regards the solid phase and by Langmuir probe and optical emission spectroscopy as regards the plasma phase. The best result has been obtained with a H2/Ar ratio of 10/90 at a pressure of 1 Pa. An explanation based on a synergistic effect between physical sputtering due to energetic ions and chemical etching due to radicals, together with the pressure dependence of the ion energy distribution function, is given.

Low-temperature direct heterogeneous bonding of polyether ether ketone and platinum.

PubMed

Fu, Weixin; Shigetou, Akitsu; Shoji, Shuichi; Mizuno, Jun

2017-10-01

Direct heterogeneous bonding between polyether ether ketone (PEEK) and Pt was realized at the temperatures lower than 150°C. In order to create sufficient bondability to diverse materials, the surface was modified by vacuum ultraviolet (VUV) irradiation, which formed hydrate bridges. For comparison, direct bonding between surfaces atomically cleaned via Ar fast atom bombardment (FAB) was conducted in a vacuum. The VUV irradiation was found to be effective for creating an ultrathin hydrate bridge layer from the residual water molecules in the chamber. Tight bonds were formed through dehydration of the hydrate bridges by heating at 150°C, which also contributed to enhancing interdiffusion across the interface. The VUV-modified surfaces showed bondability as good as that of the FAB-treated surfaces, and the VUV-modified samples had shear strengths at the same level as those of FAB-treated surfaces. This technology will be of practical use in the packaging of lightweight, flexible biomedical devices. Copyright © 2017 Elsevier B.V. All rights reserved.

Optimization of Simplex Atomizer Inlet Port Configuration through Computational Fluid Dynamics and Experimental Study for Aero-Gas Turbine Applications

NASA Astrophysics Data System (ADS)

Marudhappan, Raja; Chandrasekhar, Udayagiri; Hemachandra Reddy, Koni

2017-10-01

The design of plain orifice simplex atomizer for use in the annular combustion system of 1100 kW turbo shaft engine is optimized. The discrete flow field of jet fuel inside the swirl chamber of the atomizer and up to 1.0 mm downstream of the atomizer exit are simulated using commercial Computational Fluid Dynamics (CFD) software. The Euler-Euler multiphase model is used to solve two sets of momentum equations for liquid and gaseous phases and the volume fraction of each phase is tracked throughout the computational domain. The atomizer design is optimized after performing several 2D axis symmetric analyses with swirl and the optimized inlet port design parameters are used for 3D simulation. The Volume Of Fluid (VOF) multiphase model is used in the simulation. The orifice exit diameter is 0.6 mm. The atomizer is fabricated with the optimized geometric parameters. The performance of the atomizer is tested in the laboratory. The experimental observations are compared with the results obtained from 2D and 3D CFD simulations. The simulated velocity components, pressure field, streamlines and air core dynamics along the atomizer axis are compared to previous research works and found satisfactory. The work has led to a novel approach in the design of pressure swirl atomizer.

Crystal structure of aqua-1κO-{μ-2-[(2-hydroxy-ethyl)methylamino]ethanolato-2:1κ(4) O (1),N,O (2):O (1)}[μ-2,2'-(methylimino)diethanolato-1:2κ(4) O,N,O':O]dithiocyanato-1κN,2κN-chromium(III)copper(II).

PubMed

Rusanova, Julia A; Semenaka, Valentina V; Dyakonenko, Viktoriya V; Shishkin, Oleg V

2015-09-01

The title compound, [CrCu(C5H11NO2)(C5H12NO2)(NCS)2(H2O)] or [Cr(μ-mdea)Cu(μ-Hmdea)(NCS)2H2O], (where mdeaH2 is N-methylethanolamine, C5H13NO2) is formed as a neutral heterometal Cu(II)/Cr(III) complex. The mol-ecular structure of the complex is based on a binuclear {CuCr(μ-O)2} core. The coordination environment of each metal atom involves the N,O,O atoms of the tridentate ligand, one bridging O atom of the ligand and the N atom of the thio-cyanato ligands. The Cu(II) ion adopts a distorted square-pyramidal coordination while the Cr(III) ion has a distorted octa-hedral coordination geometry completed by the aqua ligand. In the crystal, the binuclear complexes are linked via two pairs of O-H⋯O hydrogen bonds to form inversion dimers, which are arranged in columns parallel to the a axis. In the μ-mdea ligand two -CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies. The structure was refined as a two-component twin with a twin scale factor of 0.242 (1).

ARC: An open-source library for calculating properties of alkali Rydberg atoms

NASA Astrophysics Data System (ADS)

Šibalić, N.; Pritchard, J. D.; Adams, C. S.; Weatherill, K. J.

2017-11-01

We present an object-oriented Python library for the computation of properties of highly-excited Rydberg states of alkali atoms. These include single-body effects such as dipole matrix elements, excited-state lifetimes (radiative and black-body limited) and Stark maps of atoms in external electric fields, as well as two-atom interaction potentials accounting for dipole and quadrupole coupling effects valid at both long and short range for arbitrary placement of the atomic dipoles. The package is cross-referenced to precise measurements of atomic energy levels and features extensive documentation to facilitate rapid upgrade or expansion by users. This library has direct application in the field of quantum information and quantum optics which exploit the strong Rydberg dipolar interactions for two-qubit gates, robust atom-light interfaces and simulating quantum many-body physics, as well as the field of metrology using Rydberg atoms as precise microwave electrometers. Program Files doi:http://dx.doi.org/10.17632/hm5n8w628c.1 Licensing provisions: BSD-3-Clause Programming language: Python 2.7 or 3.5, with C extension External Routines: NumPy [1], SciPy [1], Matplotlib [2] Nature of problem: Calculating atomic properties of alkali atoms including lifetimes, energies, Stark shifts and dipole-dipole interaction strengths using matrix elements evaluated from radial wavefunctions. Solution method: Numerical integration of radial Schrödinger equation to obtain atomic wavefunctions, which are then used to evaluate dipole matrix elements. Properties are calculated using second order perturbation theory or exact diagonalisation of the interaction Hamiltonian, yielding results valid even at large external fields or small interatomic separation. Restrictions: External electric field fixed to be parallel to quantisation axis. Supplementary material: Detailed documentation (.html), and Jupyter notebook with examples and benchmarking runs (.html and .ipynb). [1] T.E. Oliphant, Comput. Sci. Eng. 9, 10 (2007). http://www.scipy.org/. [2] J.D. Hunter, Comput. Sci. Eng. 9, 90 (2007). http://matplotlib.org/.

Theory of Reactions at a Solid Surface.

DTIC Science & Technology

1983-03-01

vibrational and rotational motions of X2 and X are separable even at small distances away from the surface, and that the lattice vibra- tions do not...volume of the clean surface, and o(X) is the reaction cross section of X atoms with lattice atoms M. Rearranging Eq. (28), we ,can write d[n(M) - an(R...positions of only a small number, n, of local surface atoms. We designate these as the "primary lattice atoms". The remaining N-n solid atoms serve

The interaction between atomic displacement cascades and tilt symmetrical grain boundaries in α-zirconium

NASA Astrophysics Data System (ADS)

Kapustin, P.; Svetukhin, V.; Tikhonchev, M.

2017-06-01

The atomic displacement cascade simulations near symmetric tilt grain boundaries (GBs) in hexagonal close packed-Zirconium were considered in this paper. Further defect structure analysis was conducted. Four symmetrical tilt GBs -∑14?, ∑14? with the axis of rotation [0 0 0 1] and ∑32?, ∑32? with the axis of rotation ? - were considered. The molecular dynamics method was used for atomic displacement cascades' simulation. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects' clustering produced in the cascade were obtained. The clusters of both types were represented mainly by single point defects. At the same time, vacancies formed clusters of a large size (more than 20 vacancies per cluster), while self-interstitial atom clusters were small-sized.

Orientation dependence of ferroelectric and piezoelectric properties of Bi3.15Nd0.85Ti3O12 thin films on Pt(100)/TiO2/SiO2/Si substrates

NASA Astrophysics Data System (ADS)

Hu, G. D.

2006-11-01

Bi3.15Nd0.85Ti3O12 (BNT0.85) thin films with (100) [α(100)=87.8%], (117) [α(117)=77.1%], and (001) [α(001)=98.8%] preferred orientations were deposited on Pt(100)/TiO2/SiO2/Si substrates using a metal organic decomposition process. The remanent polarization of (100)-predominant BNT0.85 film is about 50% and three times larger than those of (117)-preferred and (001)-oriented films, respectively, suggesting that the major polarization vector of BNT0.85 is close to the a axis rather than the c axis. This result can be further demonstrated by the piezoelectric measurements using an atomic force microscope in the piezoresponse mode.

Analysis of off-axis solenoid fields using the magnetic scalar potential: An application to a Zeeman-slower for cold atoms

NASA Astrophysics Data System (ADS)

Muniz, Sérgio R.; Bagnato, Vanderlei S.; Bhattacharya, M.

2015-06-01

In a region free of currents, magnetostatics can be described by the Laplace equation of a scalar magnetic potential, and one can apply the same methods commonly used in electrostatics. Here, we show how to calculate the general vector field inside a real (finite) solenoid, using only the magnitude of the field along the symmetry axis. Our method does not require integration or knowledge of the current distribution and is presented through practical examples, including a nonuniform finite solenoid used to produce cold atomic beams via laser cooling. These examples allow educators to discuss the nontrivial calculation of fields off-axis using concepts familiar to most students, while offering the opportunity to introduce themes of current modern research.

Mechanism for amorphization of boron carbide under complex stress conditions

NASA Astrophysics Data System (ADS)

Li, Jun; Xu, Shuang; Liu, Lisheng; Wang, Zhen; Zhang, Jinyong; Liu, Qiwen

2018-05-01

As an excellent material, the application of boron carbide (B4C) is limited by pressure-induced amorphization. To understand the mechanism for amorphization in B4C, first-principles methods based on density functional theory were employed to investigate the mechanical behaviors and the deformation process in B4C under complex stress conditions with six different biaxial perpendicular compression directions. The angle (θ) between one of the loading directions and the [0 0 0 1] c-axis ranged from 0° to 75° with every 15° interval. We found that the maximum stress at θ = 30° is 124.5 GPa, which is the lowest among six biaxial compressions. Simulation results show that the mechanism for amorphization in B4C under complex stress conditions is complicated. We take the θ = 30° biaxial compression as an example to explain the complicated deformation process. In the elastic deformation region, sudden bending of three-atom chains occurs and results in a stress fluctuation. Then the formation of new B–B bonds between the three-atom chains and the icosahedra leads to the first stress drop. After that, the B–C bonds in the chains are broken, resulting in the second stress drop. In this process, the icosahedra are partially destroyed. The stress increases continuously and then drops at the critical failure strain. Finally, the fully destruction of icosahedra leads to amorphization in B4C. However, under other five biaxial compressions, the B–C bonds in three-atom chains are not fractured before structural failure. Understanding the deformation mechanism for amorphization of B4C in real applications is prime important for proposing how to resist amorphization and enhance the toughness of B4C.

Exploring the Structure of Nitrogen-Rich Ionic Liquids and Their Binding to the Surface of Oxide-Free Boron Nanoparticles

DTIC Science & Technology

2013-01-29

Shreeve et al . synthesized a number of highly energetic ionic liquids with multiple nitrogen atoms in their structures,18−23 in the hope of increasing...results have to be interpreted with caution. Lovelock et al .61 have shown that clean surfaces can be obtained by sputtering for the [CnC1Im][Tf2N] IL...flat on the gold surface while a long chain ether functional group is directed away from the surface, providing steric stabilization.74 Zhang et al

Specific Adaptation of Gas Atomization Processing for Al-Based Alloy Powder for Additive Manufacturing

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

Anderson, Iver; Siemon, John

The charge for each gas atomization experiment was provided by Alcoa and consisted of cast blocks cut into 1 inch by 1 inch square rods of the chosen aluminum alloys. The atmosphere in the melting chamber and connected atomization system was evacuated with a mechanical pump prior to backfilling with ultrahigh purity (UHP grade) Ar. The melt was contained in a bottom tapped alumina crucible with an alumina stopper rod to seal the exit while heating to a pouring temperature of 1000 – 1400°C. When the desired superheat was reached, the stopper rod was lifted and melt flowed through pourmore » tube and was atomized with Ar from a 45-22-052-409 gas atomization nozzle (or atomization die), having a jet apex angle of 45 degrees with 22 cylindrical gas jets (each with diameter of 1.32 mm or 0.052 inches) arrayed around the axis of a 10.4 mm central bore. The Ar atomization gas supply regulator pressure was set to produce nozzle manifold pressures for the series of runs at pressures of 250-650 psi. Secondary gas halos of Ar+O 2 and He also were added to the interior of the spray chamber at various downstream locations for additional cooling of the atomized droplets, surface passivation, and to prevent coalescence of the resulting powder.« less

Spectroscopic Monitoring of the Laser Cleaning Applied to Ancient Marbles from Mediterranean Areas

NASA Astrophysics Data System (ADS)

Lazic, V.; Colao, F.; Fantoni, R.; Fiorani, L.; Palucci, A.; Striber, J.; Santagata, A.; Morone, A.; Spizzicchino, V.

Laser Induced Breakdown Spectroscopy (LIBS) analysis by Nd:YAG laser emitting at 355nm were performed on different clean and dirty surfaces of marble fragments collected from ancient quarries in Greece, Turkey and Italy, in order to determine semi-quantitavely the atomic composition of the bulk material and encrustation. The method here developed for element concentrations retrieval could be applied during laser cleaning process to supply the information about the effective crust composition at different depths and the point where the process should be interrupted. The knowledge of the crust composition along successive layers is also important for determining the restoration procedures. The elements measured in the encrustations, such as Si, Al, Ca, C, Ti, Mn, Mg, Na, Ba, Sr and Cu are also present in the bulk, but at different concentrations whose determination allows for the process monitoring. The only element here observed in the crusts and not detected in the bulk materials is Chromium, whose progressive disappearance from LIBS spectra could be used as another indicator of the laser cleaning effectiveness. On a sample from Turkey also Vanadium was detected in the encrustation. The present LIBS measuring method was validated by SEM-EDX and ICP analyses. The clean marble surface and encrustations were further analysed by Laser Induced Fluorescence (LIF), which could be used as an alternative technique for the on-line control of the cleaning effectiveness. Better discrimination between dirty and clean marble surface was obtained when 266nm excitation was applied instead of 355 nm. Characteristic LIF spectral signatures allows for the discrimination between different type of the natural stones, even under the water.

Antitumor activity of 3,4-ethylenedioxythiophene derivatives and quantitative structure-activity relationship analysis

NASA Astrophysics Data System (ADS)

Jukić, Marijana; Rastija, Vesna; Opačak-Bernardi, Teuta; Stolić, Ivana; Krstulović, Luka; Bajić, Miroslav; Glavaš-Obrovac, Ljubica

2017-04-01

The aim of this study was to evaluate nine newly synthesized amidine derivatives of 3,4- ethylenedioxythiophene (3,4-EDOT) for their cytotoxic activity against a panel of human cancer cell lines and to perform a quantitative structure-activity relationship (QSAR) analysis for the antitumor activity of a total of 27 3,4-ethylenedioxythiophene derivatives. Induction of apoptosis was investigated on the selected compounds, along with delivery options for the optimization of activity. The best obtained QSAR models include the following group of descriptors: BCUT, WHIM, 2D autocorrelations, 3D-MoRSE, GETAWAY descriptors, 2D frequency fingerprint and information indices. Obtained QSAR models should be relieved in elucidation of important physicochemical and structural requirements for this biological activity. Highly potent molecules have a symmetrical arrangement of substituents along the x axis, high frequency of distance between N and O atoms at topological distance 9, as well as between C and N atoms at topological distance 10, and more C atoms located at topological distances 6 and 3. Based on the conclusion given in the QSAR analysis, a new compound with possible great activity was proposed.

GAS-ATOMIZED SPRAY SCRUBBER EVALUATION

EPA Science Inventory

The report gives results of fine particle collection efficiency measurements of a gas-atomized spray scrubber, cleaning effluent gas from a No. 7 gray iron cupola. Tests were made at several levels of pressure drop and liquid/gas ratio. Particle size measurements on inlet and out...

Preparation of gallium nitride surfaces for atomic layer deposition of aluminum oxide

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

Kerr, A. J.; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093; Chagarov, E.

2014-09-14

A combined wet and dry cleaning process for GaN(0001) has been investigated with XPS and DFT-MD modeling to determine the molecular-level mechanisms for cleaning and the subsequent nucleation of gate oxide atomic layer deposition (ALD). In situ XPS studies show that for the wet sulfur treatment on GaN(0001), sulfur desorbs at room temperature in vacuum prior to gate oxide deposition. Angle resolved depth profiling XPS post-ALD deposition shows that the a-Al{sub 2}O{sub 3} gate oxide bonds directly to the GaN substrate leaving both the gallium surface atoms and the oxide interfacial atoms with XPS chemical shifts consistent with bulk-like charge.more » These results are in agreement with DFT calculations that predict the oxide/GaN(0001) interface will have bulk-like charges and a low density of band gap states. This passivation is consistent with the oxide restoring the surface gallium atoms to tetrahedral bonding by eliminating the gallium empty dangling bonds on bulk terminated GaN(0001)« less

1,2-Diiodo-4,5-dimethyl­benzene

PubMed Central

Hathaway, Bruce A.; Kilgore, Uriah J.; Bond, Marcus R.

2009-01-01

The structure of the title compound, C8H8I2, conforms closely to the mm2 symmetry expected for the free mol­ecule and is the first reported structure of a diiodo­dimethyl­benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol­ecule along the approximate twofold rotation axis that bis­ects the ring between the two I atoms. In the extended structure, the mol­ecules form inversion-related pairs which are organized in approximately hexa­gonal close-packed layers and the layers then stacked so that mol­ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole–dipole inter­actions. PMID:21583089

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

PubMed

Caracelli, Ignez; Olivato, Paulo R; Traesel, Henrique J; Valença, Jéssica; Rodrigues, Daniel N S; Tiekink, Edward R T

2015-09-01

In the title β-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å. The dihedral angle between the rings is 40.11 (16)°, and the meth-oxy group is coplanar with the benzene ring to which it is connected [the C-C-O-C torsion angle is 179.1 (3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C-H⋯O(carbon-yl) inter-actions that lead to a supra-molecular chain with a zigzag topology along the c axis. Chains pack with no specific inter-molecular inter-actions between them.

Electrical characteristics and thermal stability of HfO{sub 2} metal-oxide-semiconductor capacitors fabricated on clean reconstructed GaSb surfaces

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

Miyata, Noriyuki, E-mail: nori.miyata@aist.go.jp; Mori, Takahiro; Yasuda, Tetsuji

2014-06-09

HfO{sub 2}/GaSb interfaces fabricated by high-vacuum HfO{sub 2} deposition on clean reconstructed GaSb surfaces were examined to explore a thermally stable GaSb metal-oxide-semiconductor structure with low interface-state density (D{sub it}). Interface Sb-O bonds were electrically and thermally unstable, and post-metallization annealing at temperatures higher than 200 °C was required to stabilize the HfO{sub 2}/GaSb interfaces. However, the annealing led to large D{sub it} in the upper-half band gap. We propose that the decomposition products that are associated with elemental Sb atoms act as interface states, since a clear correlation between the D{sub it} and the Sb coverage on the initial GaSbmore » surfaces was observed.« less

Monodomain to polydomain transition in ferroelectric PbTiO3 thin films with La0.67Sr0.33MnO3 electrodes

NASA Astrophysics Data System (ADS)

Lichtensteiger, Céline; Dawber, Matthew; Stucki, Nicolas; Triscone, Jean-Marc; Hoffman, Jason; Yau, Jeng-Bang; Ahn, Charles H.; Despont, Laurent; Aebi, Philipp

2007-01-01

Finite size effects in ferroelectric thin films have been probed in a series of epitaxial perovskite c-axis oriented PbTiO3 films grown on thin La0.67Sr0.33MnO3 epitaxial electrodes. The film thickness ranges from 480 down to 28Å (seven unit cells). The evolution of the film tetragonality c /a, studied using high resolution x-ray diffraction measurements, shows first a decrease of c /a with decreasing film thickness followed by a recovery of c /a at small thicknesses. This recovery is accompanied by a change from a monodomain to a polydomain configuration of the polarization, as directly demonstrated by piezoresponse atomic force microscopy measurements.

8-Hy­droxy­quinolin-1-ium hydrogen sulfate monohydrate

PubMed Central

Damous, Maamar; Dénès, George; Bouacida, Sofiane; Hamlaoui, Meriem; Merazig, Hocine; Daran, Jean-Claude

2013-01-01

In the crystal structure of the title salt hydrate, C9H8NO+·HSO4 −·H2O, the quinoline N—H atoms are hydrogen bonded to the bis­ulfate anions. The bis­ulfate anions and water mol­ecules are linked together by O—H⋯O hydrogen-bonding inter­actions. The cations and anions form separate layers alternating along the c axis, which are linked by N—H⋯O and O—H⋯O hydrogen bonds into a two-dimensional network parallel to (100). Further O—H⋯O contacts connect these layers, forming a three-dimensional network, in which two R 4 4(12) rings and C 2 2(13) infinite chains can be identified. PMID:24427083

Improvement of the GaSb/Al2O3 interface using a thin InAs surface layer

NASA Astrophysics Data System (ADS)

Greene, Andrew; Madisetti, Shailesh; Nagaiah, Padmaja; Yakimov, Michael; Tokranov, Vadim; Moore, Richard; Oktyabrsky, Serge

2012-12-01

The highly reactive GaSb surface was passivated with a thin InAs layer to limit interface trap state density (Dit) at the III-V/high-k oxide interface. This InAs surface was subjected to various cleaning processes to effectively reduce native oxides before atomic layer deposition (ALD). Ammonium sulfide pre-cleaning and trimethylaluminum/water ALD were used in conjunction to provide a clean interface and annealing in forming gas (FG) at 350 °C resulted in an optimized fabrication for n-GaSb/InAs/high-k gate stacks. Interface trap density, Dit ≈ 2-3 × 1012 cm-2eV-1 resided near the n-GaSb conductance band which was extracted and compared with three different methods. Conductance-voltage-frequency plots showed efficient Fermi level movement and a sub-threshold slope of 200 mV/dec. A composite high-k oxide process was also developed using ALD of Al2O3 and HfO2 resulting in a Dit ≈ 6-7 × 1012 cm-2eV-1. Subjecting these samples to a higher (450 °C) processing temperature results in increased oxidation and a thermally unstable interface. p-GaSb displayed very fast minority carrier generation/recombination likely due to a high density of bulk traps in GaSb.

Ge quantum dot arrays grown by ultrahigh vacuum molecular-beam epitaxy on the Si(001) surface: nucleation, morphology, and CMOS compatibility.

PubMed

Yuryev, Vladimir A; Arapkina, Larisa V

2011-09-05

Issues of morphology, nucleation, and growth of Ge cluster arrays deposited by ultrahigh vacuum molecular beam epitaxy on the Si(001) surface are considered. Difference in nucleation of quantum dots during Ge deposition at low (≲600°C) and high (≳600°C) temperatures is studied by high resolution scanning tunneling microscopy. The atomic models of growth of both species of Ge huts--pyramids and wedges-- are proposed. The growth cycle of Ge QD arrays at low temperatures is explored. A problem of lowering of the array formation temperature is discussed with the focus on CMOS compatibility of the entire process; a special attention is paid upon approaches to reduction of treatment temperature during the Si(001) surface pre-growth cleaning, which is at once a key and the highest-temperature phase of the Ge/Si(001) quantum dot dense array formation process. The temperature of the Si clean surface preparation, the final high-temperature step of which is, as a rule, carried out directly in the MBE chamber just before the structure deposition, determines the compatibility of formation process of Ge-QD-array based devices with the CMOS manufacturing cycle. Silicon surface hydrogenation at the final stage of its wet chemical etching during the preliminary cleaning is proposed as a possible way of efficient reduction of the Si wafer pre-growth annealing temperature.

Theoretical study on the photocatalytic properties of graphene oxide with single Au atom adsorption

NASA Astrophysics Data System (ADS)

Ju, Lin; Dai, Ying; Wei, Wei; Li, Mengmeng; Jin, Cui; Huang, Baibiao

2018-03-01

The photocatalytic properties of graphene oxide (GO) with single Au atom adsorption are studied via the first-principles calculations based on the density functional theory. The present study addresses the origin of enhancement in photocatalytic efficiency of GO derived from single Au atom depositing. Compared with the clean one, the work function of the single Au atom adsorbed GO is lowered due to the charge transfer from Au to GO, indicating enhanced surface activity. The Au atom plays as an electron trapping center and a mediating role in charge transfer from photon excited GO to target species. The photogenerated electron-hole pairs can be separated effectively. For the GO configuration with atomic Au dispersion, there are some states introduced in the band gap, which are predominantly composed of Au 6s states. Through the in-gap state, the photo-generated electron transfer from the valence band of clean GO to the conductive band more easily. In addition, the reduction of the gap in the system is also presented in the current work, which indicates that the single Au atom adsorption improves light absorption for the GO based photocatalyst. These theoretical results are valuable for the future applications of GO materials as photocatalyst for water splitting.

ZnO synthesis by high vacuum plasma-assisted chemical vapor deposition using dimethylzinc and atomic oxygen

NASA Astrophysics Data System (ADS)

Barnes, Teresa M.; Hand, Steve; Leaf, Jackie; Wolden, Colin A.

2004-09-01

Zinc oxide thin films were produced by high vacuum plasma-assisted chemical vapor deposition (HVP-CVD) from dimethylzinc (DMZn) and atomic oxygen. HVP-CVD is differentiated from conventional remote plasma-enhanced CVD in that the operating pressures of the inductively coupled plasma (ICP) source and the deposition chamber are decoupled. Both DMZn and atomic oxygen effuse into the deposition chamber under near collisionless conditions. The deposition rate was measured as a function of DMZn and atomic oxygen flux on glass and silicon substrates. Optical emission spectroscopy and quadrupole mass spectrometry (QMS) were used to provide real time analysis of the ICP source and the deposition chamber. The deposition rate was found to be first order in DMZn pressure and zero order in atomic oxygen density. All films demonstrated excellent transparency and were preferentially orientated along the c-axis. The deposition chemistry occurs exclusively through surface-mediated reactions, since the collisionless transport environment eliminates gas-phase chemistry. QMS analysis revealed that DMZn was almost completely consumed, and desorption of unreacted methyl radicals was greatly accelerated in the presence of atomic oxygen. Negligible zinc was detected in the gas phase, suggesting that Zn was efficiently consumed on the substrate and walls of the reactor.

JPRS Report, Arms Control. Reference Aid: Glossary of Arms Control Terms

DTIC Science & Technology

1989-03-20

BOMBA , ATOMHAfl ATOMIC BOMB [see BOMBA , HJEPHAfl] BOMBA , BOJOPOJHAH HYDROGEN BOMB BOMBA , HEHTPOHHAH NEUTRON BOMB BOMBA , HJEPHAfl NUCLEAR BOMB... BOMBA , HjJEPHAfl, «HMCTAfl» CLEAN NUCLEAR BOMB BOMBA , HJEPHAfl, ABMAlJMOHHAfl AIRCRAFT-DELIVERED NUCLEAR BOMB BOMBAP4MPOBKA, ATOMHAH ATOMIC BOMBING

First-Principles Study of Mo Segregation in MoNi(111): Effects of Chemisorbed Atomic Oxygen

PubMed Central

Yu, Yanlin; Xiao, Wei; Wang, Jianwei; Wang, Ligen

2015-01-01

Segregation at metal alloy surfaces is an important issue because many electrochemical and catalytic properties are directly correlated to the surface composition. We have performed density functional theory calculations for Mo segregation in MoNi(111) in the presence of chemisorbed atomic oxygen. In particular, the coverage dependence and possible adsorption-induced segregation phenomena are addressed by investigating segregation energies of the Mo atom in MoNi(111). The theoretical calculated results show that the Mo atom prefers to be embedded in the bulk for the clean MoNi(111), while it segregates to the top-most layer when the oxygen coverage is thicker than 1/9 monolayer (ML). Furthermore, we analyze the densities of states for the clean and oxygen-chemisorbed MoNi(111), and see a strong covalent bonding between Mo d-band states and O p-states. The present study provides valuable insight for exploring practical applications of Ni-based alloys as hydrogen evolution electrodes. PMID:28787811

Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite.

PubMed

Friederichs, Robert J; Chappell, Helen F; Shepherd, David V; Best, Serena M

2015-07-06

Experimental chemistry and atomic modelling studies were performed here to investigate a novel ionic co-substitution in hydroxyapatite (HA). Zinc, silicate co-substituted HA (ZnSiHA) remained phase pure after heating to 1100 °C with Zn and Si amounts of 0.6 wt% and 1.2 wt%, respectively. Unique lattice expansions in ZnSiHA, silicate Fourier transform infrared peaks and changes to the hydroxyl IR stretching region suggested Zn and silicate co-substitution in ZnSiHA. Zn and silicate insertion into HA was modelled using density functional theory (DFT). Different scenarios were considered where Zn substituted for different calcium sites or at a 2b site along the c-axis, which was suspected in singly substituted ZnHA. The most energetically favourable site in ZnSiHA was Zn positioned at a previously unreported interstitial site just off the c-axis near a silicate tetrahedron sitting on a phosphate site. A combination of experimental chemistry and DFT modelling provided insight into these complex co-substituted calcium phosphates that could find biomedical application as a synthetic bone mineral substitute. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Experimental evidence of Cr magnetic moments at low temperature in Cr2A(A=Al, Ge)C.

PubMed

Jaouen, M; Bugnet, M; Jaouen, N; Ohresser, P; Mauchamp, V; Cabioc'h, T; Rogalev, A

2014-04-30

From x-ray magnetic circular dichroism experiments performed at low temperature on Cr2AlC and Cr2GeC thin films, it is evidenced that Cr atoms carry a net magnetic moment in these ternary phases. It is shown that the Cr magnetization of the Al-based compound nearly vanished at 100 K in agreement with what has been recently observed on bulk. X-ray linear dichroism measurements performed at various angles of incidence and temperatures clearly demonstrate the existence of a charge ordering along the c axis of the structure of Cr2AlC. All these experimental observations support, in part, theoretical calculations claiming that Cr dd correlations have to be considered to correctly describe the structure and properties of these Cr-based ternary phases.

High temperature XRD of Cu2GeSe3

NASA Astrophysics Data System (ADS)

Premkumar D., S.; Chetty, Raju; Malar, P.; Mallik, Ramesh Chandra

2015-06-01

The Cu2GeSe3 is prepared by solid state synthesis method. The high temperature XRD has been done at different temperature from 30 °C to 450 °C. The reitveld refinement confirms Cu2GeSe3 phase and orthorhombic crystal structure. The lattice constants are increasing with increase in the temperature and their rate of increase with respect to temperature are used for finding the thermal expansion coefficient. The calculation of the linear and volume coefficient of thermal expansion is done from 30 °C to 400 °C. Decrease in the values of linear expansion coefficients with temperature are observed along a and c axis. Since thermal expansion coefficient is the consequence of the distortion of atoms in the lattice; this can be further used to find the minimum lattice thermal conductivity at given temperature.

Clean Floquet Time Crystals: Models and Realizations in Cold Atoms

NASA Astrophysics Data System (ADS)

Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent

2018-03-01

Time crystals, a phase showing spontaneous breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase in both the presence and the absence of localization, while in theories localization by disorder is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder. A series of clean quasi-one-dimensional models under Floquet driving are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the strongly interacting regime along with the emergent integrals of motion in the dynamical system, which can be characterized by level statistics and the out-of-time-ordered correlators. We propose two cold atom experimental schemes to realize the clean Floquet time crystals, one by making use of dipolar gases and another by synthetic dimensions.

Ultrahigh lattice thermal conductivity in topological semimetal TaN caused by a large acoustic-optical gap.

PubMed

Guo, San-Dong; Liu, Bang-Gui

2018-03-14

Topological semimetals may have potential applications such as in topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based nano-electronics devices, which is closely related to high thermal conductivity. In this work, the elastic properties and lattice thermal conductivity of TaN are investigated using first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation. According to the calculated bulk modulus, shear modulus and C 44 , TaN can be regarded as a potential incompressible and hard material. The room-temperature lattice thermal conductivity is predicted to be 838.62 [Formula: see text] along the a axis and 1080.40 [Formula: see text] along the c axis, showing very strong anisotropy. It is found that the lattice thermal conductivity of TaN is several tens of times higher than other topological semimetals, such as TaAs, MoP and ZrTe, which is due to the very longer phonon lifetimes for TaN than other topological semimetals. The very different atomic masses of Ta and N atoms lead to a very large acoustic-optical band gap, and then prohibit the scattering between acoustic and optical phonon modes, which gives rise to very long phonon lifetimes. Calculated results show that isotope scattering has little effect on lattice thermal conductivity, and that phonons with mean free paths larger than 20 (80) [Formula: see text] along the c direction at 300 K have little contribution to the total lattice thermal conductivity. This work implies that TaN-based nano-electronics devices may be more stable and reliable due to efficient heat dissipation, and motivates further experimental works to study lattice thermal conductivity of TaN.

Ultrahigh lattice thermal conductivity in topological semimetal TaN caused by a large acoustic-optical gap

NASA Astrophysics Data System (ADS)

Guo, San-Dong; Liu, Bang-Gui

2018-03-01

Topological semimetals may have potential applications such as in topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based nano-electronics devices, which is closely related to high thermal conductivity. In this work, the elastic properties and lattice thermal conductivity of TaN are investigated using first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation. According to the calculated bulk modulus, shear modulus and C 44, TaN can be regarded as a potential incompressible and hard material. The room-temperature lattice thermal conductivity is predicted to be 838.62 W~m-1~K^{-1} along the a axis and 1080.40 W~m-1~K^{-1} along the c axis, showing very strong anisotropy. It is found that the lattice thermal conductivity of TaN is several tens of times higher than other topological semimetals, such as TaAs, MoP and ZrTe, which is due to the very longer phonon lifetimes for TaN than other topological semimetals. The very different atomic masses of Ta and N atoms lead to a very large acoustic-optical band gap, and then prohibit the scattering between acoustic and optical phonon modes, which gives rise to very long phonon lifetimes. Calculated results show that isotope scattering has little effect on lattice thermal conductivity, and that phonons with mean free paths larger than 20 (80) μm along the c direction at 300 K have little contribution to the total lattice thermal conductivity. This work implies that TaN-based nano-electronics devices may be more stable and reliable due to efficient heat dissipation, and motivates further experimental works to study lattice thermal conductivity of TaN.

Crystal structure of bis­(ethyl­enedi­thio)­tetra­thia­fulvalenium μ2-acetato-bis­[tri­bromido­rhenate(III)] 1,1,2-tri­chloro­ethane hemisolvate

PubMed Central

Golichenko, Alexander A.; Kravchenko, Andrey V.; Omelchenko, Irina V.; Chudak, Denis M.; Starodub, Vladimir A.; Barszcz, Boleslaw; Shtemenko, Alexander V.

2016-01-01

The asymmetric unit of the title salt, (C10H8S8)[Re2Br6(CH3COO)]·0.5C2H3Cl3, contains one bis­(ethyl­enedi­thio)­tetra­thia­fulvalene (ET) radical cation, one μ2-acetato-bis­[tri­bromido­rhenate(III)] anion and a 1,1,2-tri­chloro­ethane mol­ecule with half-occupancy disordered about a twofold rotation axis. The tetra­thia­fulvalene fragment adopts an almost planar configuration typical of the ET radical cation. The C atoms of both ethyl­enedi­thio fragments in the cation are disordered over two orientations with occupancy factors 0.65:0.35 and 0.77:0.23. In the anion, six Br atoms and a μ2-acetate ligand form a strongly distorted cubic O2Br6 coordination polyhedron around the Re2 dinuclear centre. In the crystal, centrosymmetrically related ET cations and Re2O2Br6 anions are linked into dimers by π–π stacking inter­actions [centroid-to-centroid distance = 3.826 (8) Å] and by pairs of additional Re⋯Br contacts [3.131 (3) Å], respectively. The dimers are further packed into a three-dimensional network by non-directional inter­ionic electrostatic forces and by C—H⋯Br and C—H⋯S hydrogen bonds. The disordered 1,1,2-tri­chloro­ethane mol­ecules occupy solvent-accessible channels along the b axis. PMID:27308025

Magic angle for barrier-controlled double quantum dots

NASA Astrophysics Data System (ADS)

Yang, Xu-Chen; Wang, Xin

2018-01-01

We show that the exchange interaction of a singlet-triplet spin qubit confined in double quantum dots, when being controlled by the barrier method, is insensitive to a charged impurity lying along certain directions away from the center of the double-dot system. These directions differ from the polar axis of the double dots by the magic angle, equaling arccos(1 /√{3 })≈54 .7∘ , a value previously found in atomic physics and nuclear magnetic resonance. This phenomenon can be understood from an expansion of the additional Coulomb interaction created by the impurity, but also relies on the fact that the exchange interaction solely depends on the tunnel coupling in the barrier-control scheme. Our results suggest that for a scaled-up qubit array, when all pairs of double dots rotate their respective polar axes from the same reference line by the magic angle, crosstalk between qubits can be eliminated, allowing clean single-qubit operations. While our model is a rather simplified version of actual experiments, our results suggest that it is possible to minimize unwanted couplings by judiciously designing the layout of the qubits.

Nano Electronics on Atomically Controlled van der Waals Quantum Heterostructures

DTIC Science & Technology

2015-03-30

for the structural of the atomically sharp interface between hBN and Bi2Te3. Finally, we have developed unprecedentedly clean graphene supercoductor...crystals by MBE method. We also use transmission electron microscopy (TEM) analysis for the structural of the atomically sharp interface between hBN and...by MBE method. We also use transmission electron microscopy (TEM) analysis for the structural of the atomically sharp interface between hBN and Bi2Te3

Local atomic and magnetic structure of dilute magnetic semiconductor ( Ba , K ) ( Zn , Mn ) 2 As 2

DOE PAGES

Frandsen, Benjamin A.; Gong, Zizhou; Terban, Maxwell W.; ...

2016-09-06

We studied the atomic and magnetic structure of the dilute ferromagnetic semiconductor system (Ba,K)(Zn,Mn) 2As 2 through atomic and magnetic pair distribution function analysis of temperature-dependent x-ray and neutron total scattering data. Furthermore, we detected a change in curvature of the temperature-dependent unit cell volume of the average tetragonal crystallographic structure at a temperature coinciding with the onset of ferromagnetic order. We also observed the existence of a well-defined local orthorhombic structure on a short length scale of ≲5Å, resulting in a rather asymmetrical local environment of the Mn and As ions. Finally, the magnetic PDF revealed ferromagnetic alignment ofmore » Mn spins along the crystallographic c axis, with robust nearest-neighbor ferromagnetic correlations that exist even above the ferromagnetic ordering temperature. Finally, we discuss these results in the context of other experiments and theoretical studies on this system.« less

Variable-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type barium titanate phases.

PubMed

Nakatani, Tomotaka; Yoshiasa, Akira; Nakatsuka, Akihiko; Hiratoko, Tatsuya; Mashimo, Tsutomu; Okube, Maki; Sasaki, Satoshi

2016-02-01

A variable-temperature single-crystal X-ray diffraction study of a synthetic BaTiO3 perovskite has been performed over the temperature range 298-778 K. A transition from a tetragonal (P4mm) to a cubic (Pm3m) phase has been revealed near 413 K. In the non-centrosymmetric P4mm symmetry group, both Ti and O atoms are displaced along the c-axis in opposite directions with regard to the Ba position fixed at the origin, so that Ti(4+) and Ba(2+) cations occupy off-center positions in the TiO6 and BaO12 polyhedra, respectively. Smooth temperature-dependent changes of the atomic coordinates become discontinuous with the phase transition. Our observations imply that the cations remain off-center even in the high-temperature cubic phase. The temperature dependence of the mean-square displacements of Ti in the cubic phase includes a significant static component which means that Ti atoms are statistically distributed in the off-center positions.

Aquabis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1′-ethylidenediphophonato-κ2 O,O′]zinc(II) dihydrate

PubMed Central

Freire, Eleonora; Vega, Daniel R.

2009-01-01

In the title complex, [Zn(C5H9NO7P2)2(H2O)]·2H2O, the zinc atom is coordinated by two zoledronate anions [zoledronate = (2-(1-imidazole)-1-hydr­oxy-1,1′-ethyl­idenediphophonate)] and one water mol­ecule. The coordination number is 5. There is one half-mol­ecule in the asymmetric unit, the zinc atom being located on a twofold rotation axis passing through the metal centre and the coordinating water O atom. The anion exists as a zwitterion with an overall charge of −1; the protonated nitro­gen in the ring has a positive charge and the two phospho­nates groups each have a single negative charge. Inter­molecular O—H⋯O hydrogen bonds link the mol­ecules. An N—H⋯O inter­action is also present. PMID:21578165

Boron/nitrogen substitution of the central carbon atoms of the biphenalenyl diradical π dimer: a novel 2e-12c bond and large NLO responses.

PubMed

Zhong, Rong-Lin; Zhang, Ji; Muhammad, Shabbir; Hu, Yang-Yang; Xu, Hong-Liang; Su, Zhong-Min

2011-10-10

On the basis of the famous staggered biphenalenyl diradical π dimer 1, the eclipsed biphenalenyl (1a), with no centrosymmetry, was obtained by rotating a layer of 1 by 60° around its central axis. Furthermore, the central carbon atoms of 1 and 1a were substituted by boron and nitrogen atoms to form 2 and 2a with a novel 2e-12c bond. We found that the novel 2e-12c bond is formed by the electron pair of the occupied orbital of the phenalenyl monomer substituted by the nitrogen atom and the unoccupied orbital of the phenalenyl monomer substituted by the boron atom. As a result of the novel 2e-12c bond, 2 and 2a exhibit a fascinating interlayer charge-transfer transition character, which results in a significant difference in the dipole moments (Δμ) between the ground state and the crucial excited state. The values of Δμ for 2 and 2a are 6.4315 and 6.9253 Debye, clearly larger than the values of 0 and 0.0015 Debye for 1 and 1a. Significantly, the boron/nitrogen substitution effect can greatly enhance the first hyperpolarizabilities (β(0) ) of 2 and 2a with a novel 2e-12c bond compared with 1 and 1a with a traditional 2e-12c bond: 0 and 19 a.u. for 1 and 1a are much lower than 3516 and 12272 a.u. for 2 and 2a. Furthermore, the interaction energies (E(int) )of 2 and 2a are larger than those of 1 and 1a, which could be considered as a signature of reliability for the newly designed dimers. Our present work will be beneficial for further theoretical and experimental studies on the properties of molecules with the novel 2e-12c bond. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Al(0.5)Nb(1.5)(PO(4))(3).

PubMed

Zhao, Dan; Liang, Peng; Su, Ling; Chang, Huan; Yan, Shi

2011-02-12

Single crystals of the title compound, aluminium niobium triphosphate, Al(0.5)Nb(1.5)(PO(4))(3), have been synthesized by a high-temperature reaction in a platinium crucible. The Al(III) and Nb(V) atoms occupy the same site on the axis, with disorder in the ratio of 1:3. The fundamental building units of the title structure are isolated Al/NbO(6) octa-hedra and PO(4) tetra-hedra (. 2 symmetry), which are further inter-locked by corner-sharing O atoms, leading to a three-dimensional framework structure with infinite channels along the a axis.

Atomic force microscopy capable of vibration isolation with low-stiffness Z-axis actuation.

PubMed

Ito, Shingo; Schitter, Georg

2018-03-01

For high-resolution imaging without bulky external vibration isolation, this paper presents an atomic force microscope (AFM) capable of vibration isolation with its internal Z-axis (vertical) actuators moving the AFM probe. Lorentz actuators (voice coil actuators) are used for the Z-axis actuation, and flexures guiding the motion are designed to have a low stiffness between the mover and the base. The low stiffness enables a large Z-axis actuation of more than 700 µm and mechanically isolates the probe from floor vibrations at high frequencies. To reject the residual vibrations, the probe tracks the sample by using a displacement sensor for feedback control. Unlike conventional AFMs, the Z-axis actuation attains a closed-loop control bandwidth that is 35 times higher than the first mechanical resonant frequency. The closed-loop AFM system has robustness against the flexures' nonlinearity and uses the first resonance for better sample tracking. For further improvement, feedforward control with a vibration sensor is combined, and the resulting system rejects 98.4% of vibrations by turning on the controllers. The AFM system is demonstrated by successful AFM imaging in a vibrational environment. Copyright © 2017 Elsevier B.V. All rights reserved.

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

Yadav, P. K., E-mail: praveenyadav@rrcat.gov.in; Swami, M. K.

Characterization of synchrotron induced contamination on optical elements and their cleaning are serious issues in beam lines. We used Raman spectroscopy for characterization of synchrotron induced contamination layer on LiF window (used in high resolution vacuum ultra violet beam line). Three peaks at 1035 cm{sup −1} (corresponding to C-C sp{sup 3} vibrations), 1563 cm{sup −1} and 1375 cm{sup −1} (corresponding to G and D bands of carbon) are observed. By data fitting I(D)/I(G) ratio (0.84) and FWHM(G)=124 cm{sup −1} was obtained. Comparison with available literature indicates that the carbon might be present in the form of rings of hydrogenated amorphousmore » carbon a-C:H (GLHC) with atomic hydrogen concentration about 15% with both sp{sup 2} and sp{sup 3} hybridization.« less

Synchrotron radiation-induced contamination on LiF window: Characterization by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Yadav, P. K.; Swami, M. K.

2016-05-01

Characterization of synchrotron induced contamination on optical elements and their cleaning are serious issues in beam lines. We used Raman spectroscopy for characterization of synchrotron induced contamination layer on LiF window (used in high resolution vacuum ultra violet beam line). Three peaks at 1035 cm-1 (corresponding to C-C sp3 vibrations), 1563 cm-1 and 1375 cm-1 (corresponding to G and D bands of carbon) are observed. By data fitting I(D)/I(G) ratio (0.84) and FWHM(G)=124 cm-1 was obtained. Comparison with available literature indicates that the carbon might be present in the form of rings of hydrogenated amorphous carbon a-C:H (GLHC) with atomic hydrogen concentration about 15% with both sp2 and sp3 hybridization.

(4,5-Diaza­fluoren-9-one-κ2 N,N′)bis­(thio­cyanato-κS)mercury(II)

PubMed Central

Notash, Behrouz; Safari, Nasser; Amani, Vahid

2011-01-01

In the title compound, [Hg(NCS)2(C11H6N2O)], the HgII atom, lying on a twofold rotation axis, is four-coordinated in a distorted tetra­hedral geometry by an N,N′-bidentate diaza­fluoren-9-one ligand and two thio­cyanate anions. In the crystal, inter­molecular C—H⋯N and C—H⋯O hydrogen bonds are effective in the stabilization of the structure. PMID:21753948

Diazido­bis(5,5′-dimethyl-2,2′-bipyridyl-κ2 N,N′)nickel(II) monohydrate

PubMed Central

Phatchimkun, Jaturong; Kongsaeree, Palangpon; Suchaichit, Nattawut; Chaichit, Narongsak

2009-01-01

In the crystal structure of the title compound, [Ni(N3)2(C12H12N2)2]·H2O, the NiII atom is situated on a twofold axis and adopts a distorted octa­hedral geometry with the two 5,5′-dimethyl-2,2′-bipyridyl (dmbpy) and the two azide ligands in a cis arrangement. The water solvent mol­ecule is disordered over two positions in a 1:1 ratio. PMID:21577389

Fundamental Studies and Device Development in Beta Silicon Carbide

DTIC Science & Technology

1990-02-28

8217 and (d) 14.5- off (000 1) tovwird 111201 axis, respectively. 25p atoms are considered to exist in monoatomic form. The overall reaction fort the...IOOOA thick oxide layer was thermally grown in a dry oxygen ambient at 1200°C. The oxide layer was etched and a layer of gold , 񓟰A in thickness, was...and gold etching in a KI:12:H20 solution, 4:1:40 by weight. The diodes were separated from the field region by a 100 pm wide annular ring. The

Spectroscopic studies of organometallic compounds on single crystal metal surfaces: Surface acetylides of silver (110)

NASA Astrophysics Data System (ADS)

Madix, Robert J.

The nature of compounds formed by the reaction of organic molecules with metal surfaces can be studied with a battery of analytical methods based on both physicals and chemical understanding. In this paper the application of UPS, XPS, LEED and EELS as well as temperature programmed reaction spectroscopy (TPRS) and chemical titration methods to the characterization of surface complexes is discussed. Particular emphasis is given to the reaction of acetylene with a single crystal surface of silver, Ag(110). Previous work has shown that this surface, when clean, is unreactive to hydrocarbons, alcohols and carboxylic acids under ultra high vacuum conditions. Preadsorption of oxygen, however, renders the surface reactive, and a wide variety of organometallic surface compounds can be formed. As expected then, no stable adsorption state and no reaction was observed with clean Ag(110) following room temperature exposure to acetylene. Following exposure at 150 K, however, a weekly bound chemisorption state was observed to desorb at 195 K, indicating a binding energy to the surface of approximately 12 kcal/gmole. Reaction with preadsorbed oxygen gave water formulation upon dosing and produced surface intermediates which yeilded two acetylene desorption states at 195 and 175 K. Heating above 300 K to completely desorb the higher temperature state produced new, well-defined LEED Features due to residual surface carbon which disappeared when the surface was heated above 550 K. Clearly, there were distinc changes in the nature of the absorbed layer at 195, 300 and 550 K. These changes were reflected in XPS. For the weakly chemisorbed acetylene a large C(ls) peak at 285.6 eV with a small, broad, indistinc shoulder at higher binding energy (288.2) was observed. The spectrum of the species following acetylene desorption at 275 K, however, showed the formulation of a large C(ls) peak at 283.6 eV in addition to peaks characteristics of the weakly chemisorbed state. This result indicated that the carbon atoms in the surface acetylide became inequivalent. Heating to 300 K produced a single peak at 282.8 eV which reverted to 283.4 when heated above 550 K; the carbon atoms became chemically equivalent. This latter state could be removed completely by O 2 to form CO 2(3). The XPS results showed quantitative conversion of all surface carbon from each state observed. Conclusive evidence regarding the identity of these states was obtained with titration experiments with deuterated acetic acid. CH 3COOD was adsorbed on top of the acetylenic residues at 150 K and heated to note the isotopes of acetylene that desorbed. The 275 K acetylene desorption peak, which showed inequivalent carbon atoms, was titrated by CH 3COOD to form C 2HD, indicating C 2H as the stable surface species. The species formed above 300 K, which showed equivalent carbon atoms in XPS, titrated to form C 2D 2, indicating a C 2 surface species. In each case the formulation of surface acetate was quantitative. The structure of these species was probed further with high resolution electron energy loss spectroscopy. The weakly chemisorbed molecular state exhibited vibrational losses at 300, 700 and 3270 cm -1, characteristics of an acetylene-surface stretching motion, a C-C-H bend and the C-H stretch respectively. No C-C stretch was observed, indicating that the molecule lay parallel to the plane of the surface. For adsorbed C 2H, bands were observed at 300, 690 and 3250cm -1. The high C-H stretching frequency indicated that the C-C bound order was near three. The absence of a C-C stretch in the spectrum was somewhat surprising, but was explained by a σ-π bonded complex in which the -C=CH species was flattened toward the surface by an interaction of an Ag atom with the π system of the acetylide.

Formation and early development of tetraspores of Polysiphonia urceolata (Rhodomelaceae, Rhodophyta)

NASA Astrophysics Data System (ADS)

Yao, Jianting; Li, Dapeng; Yu, Shenhui; Liu, Jidong; Duan, Delin

2009-05-01

Polysiphonia urceolata is one type of potential commercial red seaweeds used for breeding and cultivation, because of its significant biochemical and biomedical application. However, the information of breeding and seedling incubation for cultivation is limited, especially the early development. In this study, tetrasporohyte and gametophyte of P. urceolata were taken as the study materials in Huiquan Bay, Qingdao, China. The cleaned and sterilized tetrasporophytes and gametophytes were pre-cultured in sterilized seawater, then nurtured at 18°C, 25 μmol photons m-2 s-1 in 12:12 h (light:dark) photoperiod. Continuous observation under microscope showed that the early development consists of bipolar division stage and seedling stage. In the division stage, tetraspores germinate into bipolar sporelings that further differentiate into a colorless rhizoidal portion and a lightly pigmented upright shoot. The lightly pigmented rhizoidal cell develops to a rhizoid and the larger pigmented cell transforms to an erect axis. In the seedling stage, several quasi-protuberances appear on the erect axis and form juvenile seedlings. The results demonstrate the culture of P. urceolata from tetraspores under laboratory conditions.

Contamination mitigation strategies for scanning transmission electron microscopy.

PubMed

Mitchell, D R G

2015-06-01

Modern scanning transmission electron microscopy (STEM) enables imaging and microanalysis at very high magnification. In the case of aberration-corrected STEM, atomic resolution is readily achieved. However, the electron fluxes used may be up to three orders of magnitude greater than those typically employed in conventional STEM. Since specimen contamination often increases with electron flux, specimen cleanliness is a critical factor in obtaining meaningful data when carrying out high magnification STEM. A range of different specimen cleaning methods have been applied to a variety of specimen types. The contamination rate has been measured quantitatively to assess the effectiveness of cleaning. The methods studied include: baking, cooling, plasma cleaning, beam showering and UV/ozone exposure. Of the methods tested, beam showering is rapid, experimentally convenient and very effective on a wide range of specimens. Oxidative plasma cleaning is also very effective and can be applied to specimens on carbon support films, albeit with some care. For electron beam-sensitive materials, cooling may be the method of choice. In most cases, preliminary removal of the bulk of the contamination by methods such as baking or plasma cleaning, followed by beam showering, where necessary, can result in a contamination-free specimen suitable for extended atomic scale imaging and analysis. Copyright © 2015 Elsevier Ltd. All rights reserved.

Anomalous structural evolution and √(3)×√(3) reconstruction of a clean Si(111) surface observed after thermal desorption of thallium

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

Kocán, Pavel, E-mail: pavel.kocan@mff.cuni.cz; Krejčí, Ondřej; Tochihara, Hiroshi

2015-03-15

The authors have observed anomalous structural evolution of a clean Si(111) surface, which was prepared first by thallium (Tl) deposition on a Si(111)7 × 7 surface, leading to incomplete formation of a Tl/Si(111)1 × 1 structure at 300 °C and subsequent desorption of Tl at 350 °C. Thus prepared clean Si(111) surfaces exhibit structural changes with increase of temperature: 2×1→(√(3)×√(3))R30°→2×1→5×5→7×7, as observed by low-energy electron diffraction and scanning tunneling microscopy. Among the above structures, the (√(3)×√(3))R30° formed at 450–550 °C is found not to be a simple adatom structure. Instead, by means of ab-initio calculations a new metastable (√(3)×√(3))R30° reconstruction was found, having analogous structural features andmore » formation origin to a 2 × 1 reconstruction known as the Pandey chain model. This new (√(3)×√(3))R30° model is 0.09 eV per surface atom less favorable than the 2 × 1 reconstruction. A reason for the anomalous occurrence of the (√(3)×√(3))R30° structure is explored with an aid of Monte Carlo simulations.« less

Plasma surface cleaning using microwave plasmas

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

Tsai, C.C.; Haselton, H.H.; Nelson, W.D.

1993-11-01

In a microwave electron cyclotron resonance (ECR) plasma source, reactive plasmas of oxygen and its mixture with argon are used for plasma-cleaning experiments. Aluminum test samples (0.95 {times} 1.9 cm) were coated with thin films ({le} 20 {mu}m in thickness) of Shell Vitrea oil and cleaned by using such reactive plasmas. The plasma cleaning was done in various discharge conditions with fixed microwave power, rf power, biased potential, gas pressures (0.5 and 5 mtorr), and operating time up to 35 min. The status of plasma cleaning has been monitored by using mass spectroscopy. Mass loss of the samples after plasmamore » cleaning was measured to estimate cleaning rates. Measured clean rates of low pressure (0.5 mtorr) argon/oxygen plasmas were as high as 2.7 {mu}/min. X-ray photoelectron spectroscopy was used to determine cleanliness of the sample surfaces and confirm the effectiveness of plasma cleaning in achieving atomic levels of surface cleanliness. In this paper, significant results are reported and discussed.« less

14 CFR 1260.34 - Clean air and water.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 5 2010-01-01 2010-01-01 false Clean air and water. 1260.34 Section 1260... AGREEMENTS General Provisions § 1260.34 Clean air and water. Clean Air and Water October 2000 (Applicable... the Clean Air Act (42 U.S.C. 1857c-8(c)(1) or the Federal Water Pollution Control Act (33 U.S.C. 1319...

14 CFR 1260.34 - Clean air and water.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 5 2013-01-01 2013-01-01 false Clean air and water. 1260.34 Section 1260... AGREEMENTS General Provisions § 1260.34 Clean air and water. Clean Air and Water October 2000 (Applicable... the Clean Air Act (42 U.S.C. 1857c-8(c)(1) or the Federal Water Pollution Control Act (33 U.S.C. 1319...

Van-der-Waals interaction of atoms in dipolar Rydberg states

NASA Astrophysics Data System (ADS)

Kamenski, Aleksandr A.; Mokhnenko, Sergey N.; Ovsiannikov, Vitaly D.

2018-02-01

An asymptotic expression for the van-der-Waals constant C 6( n) ≈ -0.03 n 12 K p ( x) is derived for the long-range interaction between two highly excited hydrogen atoms A and B in their extreme Stark states of equal principal quantum numbers n A = n B = n ≫ 1 and parabolic quantum numbers n 1(2) = n - 1, n 2(1) = m = 0 in the case of collinear orientation of the Stark-state dipolar electric moments and the interatomic axis. The cubic polynomial K 3( x) in powers of reciprocal values of the principal quantum number x = 1/ n and quadratic polynomial K 2( y) in powers of reciprocal values of the principal quantum number squared y = 1/ n 2 were determined on the basis of the standard curve fitting polynomial procedure from the calculated data for C 6( n). The transformation of attractive van-der-Waals force ( C 6 > 0) for low-energy states n < 23 into repulsive force ( C 6 < 0) for all higher-energy states of n ≥ 23, is observed from the results of numerical calculations based on the second-order perturbation theory for the operator of the long-range interaction between neutral atoms. This transformation is taken into account in the asymptotic formulas (in both cases of p = 2, 3) by polynomials K p tending to unity at n → ∞ ( K p (0) = 1). The transformation from low- n attractive van-der-Waals force into high- n repulsive force demonstrates the gradual increase of the negative contribution to C 6( n) from the lower-energy two-atomic states, of the A(B)-atom principal quantum numbers n'A(B) = n-Δ n (where Δ n = 1, 2, … is significantly smaller than n for the terms providing major contribution to the second-order series), which together with the states of n″B(A) = n+Δ n make the joint contribution proportional to n 12. So, the hydrogen-like manifold structure of the energy spectrum is responsible for the transformation of the power-11 asymptotic dependence C 6( n) ∝ n 11of the low-angular-momenta Rydberg states in many-electron atoms into the power-12 dependence C 6( n) ∝ n 12 for the dipolar states of the Rydberg manifold.

On the crystal structure of Cr2N precipitates in high-nitrogen austenitic stainless steel. III. Neutron diffraction study on the ordered Cr2N superstructure.

PubMed

Lee, Tae-Ho; Kim, Sung-Joon; Shin, Eunjoo; Takaki, Setsuo

2006-12-01

The ordered structure of Cr(2)N precipitates in high-nitrogen austenitic steel was investigated utilizing high-resolution neutron powder diffractometry (HRPD). On the basis of the Rietveld refinement of neutron diffraction patterns, the ordered Cr2N superstructure was confirmed to be trigonal (space group P31m), with lattice parameters a=4.800 (4) and c=4.472 (5) A, as suggested in previous transmission electron microscopy studies [Lee, Oh, Han, Lee, Kim & Takaki (2005). Acta Cryst. B61, 137-144; Lee, Kim & Takaki (2006). Acta Cryst. B62, 190-196]. The occupancies of the N atoms in four crystallographic sites [1(a), 1(b), 2(d) and 2(c) Wyckoff sites] were determined to be 1.00 (5), 0.0, 0.74 (9) and 0.12 (3), respectively, reflecting a partial disordering of N atoms along the c axis. The position of the metal atom was specified to be x=0.346 (8) and z=0.244 (6), corresponding to a deviation from the ideal position (x=0.333 and z=0.250). This deviation caused the ((1/3 1/3)(0))-type superlattice reflection to appear. A comparison between the ideal and measured crystal structures of Cr2N was performed using a computer simulation of selected-area diffraction patterns.

Synthesis of ZnO:As Films Using Off-Axis Sputtering Deposition

NASA Technical Reports Server (NTRS)

Zhu, Shen; Su, Ching-Hua; Lehoczky, S. L.; Rose, M. Franklin (Technical Monitor)

2001-01-01

As a novel oxide semiconductor material, ZnO is interesting for use in many applications. For fabricating electronic devices, it is important to have n- and p- type ZnO materials. Arsenic has been proven to be one of the p-type dopants for ZnO materials. However, information in studying the ZnAsO ternary compound films has been scarce. In order to investigate the morphology, structure and electrical properties of ZnAsO ternary compounds, ZnO:As films have been synthesized using off-axis sputtering deposition on various substrates including (100) Si and (0001) sapphire crystals. Films are grown under various growth conditions. ZnO:As targets with the atomic weight ratios of arsenic to zinc from 0.01 to 0.10 are used for film synthesis. The growth temperatures and pressures range from 350 to 550C and 5 to 150 mTorr, respectively. Argon to oxygen gas ratio for film growth is varied to examine the film quality as well. Film surface morphology, crystal structure, and compositions, are characterized using atomic force microscopy, x-ray diffraction, and energy dispersive spectroscopy, respectively. The compositions of target material and ZnO:As films grown under various conditions are then assessed. The electrical properties were also measured. The detail of these measurements will be discussed in the presentation.

Enhancement Of Water-Jet Stripping Of Foam

NASA Technical Reports Server (NTRS)

Cosby, Steven A.; Shockney, Charles H.; Bates, Keith E.; Shalala, John P.; Daniels, Larry S.

1995-01-01

Improved robotic high-pressure-water-jet system strips foam insulation from parts without removing adjacent coating materials like paints, primers, and sealants. Even injects water into crevices and blind holes to clean out foam, without harming adjacent areas. Eliminates both cost of full stripping and recoating and problem of disposing of toxic solutions used in preparation for coating. Developed for postflight refurbishing of aft skirts of booster rockets. System includes six-axis robot provided with special end effector and specially written control software, called Aftfoam. Adaptable to cleaning and stripping in other industrial settings.

Crystal structure of aqua-1κO-{μ-2-[(2-hydroxy­ethyl)methylamino]ethanolato-2:1κ4 O 1,N,O 2:O 1}[μ-2,2′-(methylimino)diethanolato-1:2κ4 O,N,O′:O]dithiocyanato-1κN,2κN-chromium(III)copper(II)

PubMed Central

Rusanova, Julia A.; Semenaka, Valentina V.; Dyakonenko, Viktoriya V.; Shishkin, Oleg V.

2015-01-01

The title compound, [CrCu(C5H11NO2)(C5H12NO2)(NCS)2(H2O)] or [Cr(μ-mdea)Cu(μ-Hmdea)(NCS)2H2O], (where mdeaH2 is N-methylethanolamine, C5H13NO2) is formed as a neutral heterometal CuII/CrIII complex. The mol­ecular structure of the complex is based on a binuclear {CuCr(μ-O)2} core. The coordination environment of each metal atom involves the N,O,O atoms of the tridentate ligand, one bridging O atom of the ligand and the N atom of the thio­cyanato ligands. The CuII ion adopts a distorted square-pyramidal coordination while the CrIII ion has a distorted octa­hedral coordination geometry completed by the aqua ligand. In the crystal, the binuclear complexes are linked via two pairs of O—H⋯O hydrogen bonds to form inversion dimers, which are arranged in columns parallel to the a axis. In the μ-mdea ligand two –CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies. The structure was refined as a two-component twin with a twin scale factor of 0.242 (1). PMID:26396853

{μ-2-[(3-Amino-2,2-dimethyl-prop-yl)imino-meth-yl]-6-meth-oxy-phenolato-1:2κ(5)O(1),O(6):N,N',O(1)}{2-[(3-amino-2,2-dimethyl-prop-yl)imino-meth-yl]-6-meth-oxy-phenolato-1κ(3)N,N',O(1)}-μ-azido-1:2κ(2)N:N-azido-2κN-methanol-2κO-dinickel(II).

PubMed

Ghaemi, Akbar; Rayati, Saeed; Fayyazi, Kazem; Ng, Seik Weng; Tiekink, Edward R T

2012-08-01

Two distinct coordination geometries are found in the binuclear title complex, [Ni(2)(C(13)H(19)N(2)O(2))(2)(N(3))(2)(CH(3)OH)], as one Schiff base ligand is penta-dentate, coordinating via the anti-cipated oxide O, imine N and amine N atoms (as for the second, tridentate, ligand) but the oxide O is bridging and coordination also occurs through the meth-oxy O atom. The Ni(II) atoms are linked by a μ(2)-oxide atom and one end of a μ(2)-azide ligand, forming an Ni(2)ON core. The coordination geometry for the Ni(II) atom coordinated by the tridentate ligand is completed by the meth-oxy O atom derived from the penta-dentate ligand, with the resulting N(3)O(3) donor set defining a fac octa-hedron. The second Ni(II) atom has its cis-octa-hedral N(4)O(2) coordination geometry completed by the imine N and amine N atoms of the penta-dentate Schiff base ligand, a terminally coordinated azide N and a methanol O atom. The arrangement is stabilized by an intra-molecular hydrogen bond between the methanol H and the oxide O atom. Linear supra-molecular chains along the a axis are formed in the crystal packing whereby two amine H atoms from different amine atoms hydrogen bond to the terminal N atom of the monodentate azide ligand.

14 CFR § 1260.34 - Clean air and water.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 5 2014-01-01 2014-01-01 false Clean air and water. § 1260.34 Section Â... AGREEMENTS General Provisions § 1260.34 Clean air and water. Clean Air and Water October 2000 (Applicable... the Clean Air Act (42 U.S.C. 1857c-8(c)(1) or the Federal Water Pollution Control Act (33 U.S.C. 1319...

Unique [Mn 6Bi 5] - Nanowires in KMn 6Bi 5: A Quasi-One-Dimensional Antiferromagnetic Metal

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

Bao, Jin-Ke; Tang, Zhang-Tu; Jung, Hee Joon

In this paper, we report a new quasi-one-dimensional compound KMn 6Bi 5 composed of parallel nanowires crystallizing in a monoclinic space group C2/m with a = 22.994(2) Å, b = 4.6128(3) Å, c = 13.3830(13) Å and β = 124.578(6)°. The nanowires are infinite [Mn 6Bi 5] - columns each of which is composed of a nanotube of Bi atoms acting as the cladding with a nanorod of Mn atoms located in the central axis of the nanotubes. The nanorods of Mn atoms inside the Bi cladding are stabilized by Mn–Mn bonding and are defined by distorted Mn-centered cluster icosahedramore » of Mn 13 sharing their vertices along the b axis. The [Mn 6Bi 5] - nanowires are linked with weak internanowire Bi–Bi bonds and charge balanced with K + ions. The [Mn 6Bi 5] - nanowires were directly imaged by high-resolution transmission electron microscopy and scanning transmission electron microscopy. Magnetic susceptibility studies show one-dimensional characteristics with an antiferromagnetic transition at ~75 K and a small average effective magnetic moment (1.56 μ B/Mn for H ∥ b and 1.37 μ B/Mn for H ⊥ b) of Mn from Curie–Weiss fits above 150 K. Specific heat measurements reveal an electronic specific heat coefficient γ of 6.5(2) mJ K –2(mol-Mn) -1 and a small magnetic entropy change ΔS mag ≈ 1.6 J K –1 (mol-Mn) -1 across the antiferromagnetic transition. Finally, in contrast to a metallic resistivity along the column, the resistivity perpendicular to the column shows a change from a semiconducting behavior at high temperatures to a metallic one at low temperatures, indicating an incoherent-to-coherent crossover of the intercolumn tunneling of electrons.« less

Unique [Mn 6Bi 5] - Nanowires in KMn 6Bi 5: A Quasi-One-Dimensional Antiferromagnetic Metal

DOE PAGES

Bao, Jin-Ke; Tang, Zhang-Tu; Jung, Hee Joon; ...

2018-03-01

In this paper, we report a new quasi-one-dimensional compound KMn 6Bi 5 composed of parallel nanowires crystallizing in a monoclinic space group C2/m with a = 22.994(2) Å, b = 4.6128(3) Å, c = 13.3830(13) Å and β = 124.578(6)°. The nanowires are infinite [Mn 6Bi 5] - columns each of which is composed of a nanotube of Bi atoms acting as the cladding with a nanorod of Mn atoms located in the central axis of the nanotubes. The nanorods of Mn atoms inside the Bi cladding are stabilized by Mn–Mn bonding and are defined by distorted Mn-centered cluster icosahedramore » of Mn 13 sharing their vertices along the b axis. The [Mn 6Bi 5] - nanowires are linked with weak internanowire Bi–Bi bonds and charge balanced with K + ions. The [Mn 6Bi 5] - nanowires were directly imaged by high-resolution transmission electron microscopy and scanning transmission electron microscopy. Magnetic susceptibility studies show one-dimensional characteristics with an antiferromagnetic transition at ~75 K and a small average effective magnetic moment (1.56 μ B/Mn for H ∥ b and 1.37 μ B/Mn for H ⊥ b) of Mn from Curie–Weiss fits above 150 K. Specific heat measurements reveal an electronic specific heat coefficient γ of 6.5(2) mJ K –2(mol-Mn) -1 and a small magnetic entropy change ΔS mag ≈ 1.6 J K –1 (mol-Mn) -1 across the antiferromagnetic transition. Finally, in contrast to a metallic resistivity along the column, the resistivity perpendicular to the column shows a change from a semiconducting behavior at high temperatures to a metallic one at low temperatures, indicating an incoherent-to-coherent crossover of the intercolumn tunneling of electrons.« less

Tribological properties of boron nitride synthesized by ion beam deposition

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.; Spalvins, T.

1985-01-01

The adhesion and friction behavior of boron nitride films on 440 C bearing stainless steel substrates was examined. The thin films containing the boron nitride were synthesized using an ion beam extracted from a borazine plasma. Sliding friction experiments were conducted with BN in sliding contact with itself and various transition metals. It is indicated that the surfaces of atomically cleaned BN coating film contain a small amount of oxides and carbides, in addition to boron nitride. The coefficients of friction for the BN in contact with metals are related to the relative chemical activity of the metals. The more active the metal, the higher is the coefficient of friction. The adsorption of oxygen on clean metal and BN increases the shear strength of the metal - BN contact and increases the friction. The friction for BN-BN contact is a function of the shear strength of the elastic contacts. Clean BN surfaces exhibit relatively strong interfacial adhesion and high friction. The presence of adsorbates such as adventitious carbon contaminants on the BN surfaces reduces the shear strength of the contact area. In contrast, chemically adsorbed oxygen enhances the shear strength of the BN-BN contact and increases the friction.

Photocatalytic mechanism of high-activity anatase TiO2 with exposed (001) facets from molecular-atomic scale: HRTEM and Raman studies

NASA Astrophysics Data System (ADS)

Wu, Jun; Shi, Chentian; Zhang, Yupeng; Fu, Qiang; Pan, Chunxu

2017-12-01

Anatase TiO2 with a variant percentage of exposed (001) facets was prepared under hydrothermal processes by adjusting the volume of HF, and the photocatalytic mechanism was studied from atomic-molecular scale by HRTEM and Raman spectroscopy. It was revealed that: 1) From HRTEM observations, the surface of original TiO2 with exposed (001) facets was clean without impurity, and the crystal lattice was clear and completed; however, when mixed with methylene blue (MB) solution, there were many 1 nm molecular absorbed at the surface of TiO2; after the photocatalytic experiment, MB molecules disappeared and the TiO2 lattice image became fuzzy. 2) The broken path of the MB chemical bond was obtained by Raman spectroscopy, i.e., after the irradiation of the light, the vibrational mode of C-N-C disappeared due to the chemical bond breakage, and the groups containing C-N bond and carbon rings were gradually decomposed. Accordingly, we propose that the driving force for breaking the chemical bond and the disappearance of groups is from the surface lattice distortion of TiO2 during photocatalyzation.

HF treatment effect for carbon deposition on silicon (111) by DC sputtering technique

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

Aji, A. S., E-mail: aji.ravazes70@gmail.com; Darma, Y., E-mail: aji.ravazes70@gmail.com

Surface modifications of Si (111) substrate by HF solution for thin film carbon deposition have been systematically studied. Thin film carbon on Si (111) has been deposited using DC Unbalanced Magnetron Sputtering with carbon pellet doped by 5% Fe as the target. EDAX characterization confirmed that the carbon fraction on Si substrate much higher by dipping a clean Si substrate by HF solution before sputtering process in comparison with carbon fraction on Si substrate just after conventional RCA. Moreover, SEM and AFM images show the uniform thin film carbon on Si with HF treatment, in contrast to the Si withoutmore » HF solution treatment. These experimental results suggest that HF treatment of Si surface provide Si-H bonds on top Si surface that useful to enhance the carbon deposition during sputtering process. Furthermore, we investigate the thermal stability of thin film carbon on Si by thermal annealing process up to 900 °C. Atomic arrangements during annealing process were characterized by Raman spectroscopy. Raman spectra indicate that thin film carbon on Si is remaining unchanged until 600 °C and carbon atoms start to diffuse toward Si substrate after annealing at 900 °C.« less

Active cleaning technique device

NASA Technical Reports Server (NTRS)

Shannon, R. L.; Gillette, R. B.

1973-01-01

The objective of this program was to develop a laboratory demonstration model of an active cleaning technique (ACT) device. The principle of this device is based primarily on the technique for removing contaminants from optical surfaces. This active cleaning technique involves exposing contaminated surfaces to a plasma containing atomic oxygen or combinations of other reactive gases. The ACT device laboratory demonstration model incorporates, in addition to plasma cleaning, the means to operate the device as an ion source for sputtering experiments. The overall ACT device includes a plasma generation tube, an ion accelerator, a gas supply system, a RF power supply and a high voltage dc power supply.

Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT+U Investigation.

PubMed

Han, Zhong-Kang; Gao, Yi

2016-02-01

Single-atom catalysts have attracted wide attention owing to their extremely high atom efficiency and activities. In this paper, we applied density functional theory with the inclusion of the on-site Coulomb interaction (DFT+U) to investigate water adsorption and dissociation on clean CeO 2 (111) surfaces and single transition metal atoms (STMAs) adsorbed on the CeO 2 (111) surface. It is found that the most stable water configuration is molecular adsorption on the clean CeO 2 (111) surface and dissociative adsorption on STMA/CeO 2 (111) surfaces, respectively. In addition, our results indicate that the more the electrons that transfer from STMA to the ceria substrate, the stronger the binding energies between the STMA and ceria surfaces. A linear relationship is identified between the water dissociation barriers and the d band centers of STMA, known as the generalized Brønsted-Evans-Polanyi principle. By combining the oxygen spillovers, single-atom dispersion stabilities, and water dissociation barriers, Zn, Cr, and V are identified as potential candidates for the future design of ceria-supported single-atom catalysts for reactions in which the dissociation of water plays an important role, such as the water-gas shift reaction. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of the coefficient of reflection of metastable argon atoms from the discharge tube wall

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

Grigorian, G. M.; Dyatko, N. A.; Kochetov, I. V., E-mail: kochet@triniti.ru

Radial profiles of the density of metastable atoms Ar({sup 3}P{sub 2}) in the positive column of a dc glow discharge in argon were measured. Gas-discharge glass tubes with clean inner surfaces and surfaces covered with a carbonitride or carbon film were utilized. The parameters of the discharge plasma under experimental conditions were calculated in the framework of a one-dimensional (along the tube radius) discharge model. The coefficient K of reflection of Ar({sup 3}P{sub 2}) atoms from the tube wall was estimated by comparing the measured and calculated density profiles. It is found that, for a clean tube wall, the coefficientmore » of reflection is K = 0.4 ± 0.2, whereas for a wall covered with a carbonitride or carbon film, it is K < 0.2.« less

1-(3,3-Dichloro-all-yloxy)-4-methyl-2-nitro-benzene.

PubMed

Ren, Dong-Mei

2012-06-01

In the title compound, C(10)H(9)Cl(2)NO(3), the dihedral angle between the benzene ring and the plane of the nitro group is 39.1 (1)°, while that between the benzene ring and the plane through the three C and two Cl atoms of the dichloro-all-yloxy unit is 40.1 (1)°. In the crystal, C-H⋯O hydrogen bonds to the nitro groups form chains along the b axis. These chains are linked by inversion-related pairs of Cl⋯O inter-actions at a distance of 3.060 (3) Å, forming sheets approximately parallel to [-201] and generating R(2) (2)(18) rings. π-π contacts between benzene rings in adjacent sheets, with centroid-centroid distances of 3.671 (2) Å, stack mol-ecules along c.

Successful Cleaning and Study of Contamination of Si(001) in Ultrahigh Vacuum

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

Gheorghe, N. G.; Lungu, G. A.; Husanu, M. A.

2011-10-03

This paper presents the very first surface physics experiment performed in ultrahigh vacuum (UHV) in Romania, using a new molecular beam epitaxy (MBE) installation. Cleaning of a Si(001) wafer was achieved by using a very simple technique: sequences of annealing at 900-1000 deg. C in ultrahigh vacuum: low 10{sup -8} mbar, with a base pressure of 1.5x10{sup -10} mbar. The preparation procedure is quite reproducible and allows repeated cleaning of the Si(001) after contamination in ultrahigh vacuum. The Si(001) single crystal surface is characterized by low energy electron diffraction (LEED), reflection high energy electron diffraction (RHEED), and Auger electron spectroscopymore » (AES). The latter technique is utilized in order to investigate the sample contamination by the residual gas in the UHV chamber, as determined by a residual gas analyzer (RGA). Unambiguous assignment of oxidized and unoxidized silicon is provided; also, an important feature is that the LVV Auger peak at 90-92 eV cannot be solely attributed to clean Si (i.e. Si surrounded only by Si), but also to silicon atoms bounded with carbon. Even with a sum of partial pressures of oxygen and carbon containing molecules in the range of 5x10{sup -10} mbar, the sample is contaminated very quickly, having a (1/e) lifetime of about 76 minutes.« less

Cutting holes in fabric-faced panels

NASA Technical Reports Server (NTRS)

Peterson, S. A.

1981-01-01

Tool has 2 carbide inserts that bore clean holes through fibrous material with knifelike slicing action. Cutting edge of insert is curved, with plane inner surface at 30 degree angle to tool axis. Drill press or hand-held drill can be used to hold cutting tool.

Crystal structure of 2-(1,3-dioxoindan-2-yl)iso-quinoline-1,3,4-trione.

PubMed

Ghalib, Raza Murad; Chidan Kumar, C S; Hashim, Rokiah; Sulaiman, Othman; Fun, Hoong-Kun

2015-01-01

In the title iso-quinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitro-gen-substituted C atom being the flap. The planes of the indane benzene ring and the iso-quinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, mol-ecules are linked into chains extending along the bc plane via C-H⋯O hydrogen-bonding inter-actions, enclosing R 2 (2)(8) and R 2 (2)(10) loops. The chains are further connected by π-π stacking inter-ations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to the b axis.

Optimization and analysis of NF3 in situ chamber cleaning plasmas

NASA Astrophysics Data System (ADS)

Ji, Bing; Yang, James H.; Badowski, Peter R.; Karwacki, Eugene J.

2004-04-01

We report on the optimization and analysis of a dilute NF3 in situ plasma-enhanced chemical vapor deposition chamber cleaning plasma for an Applied Materials P-5000 DxL chamber. Using design of experiments methodology, we identified and optimized operating conditions within the following process space: 10-15 mol % NF3 diluted with helium, 200-400 sccm NF3 flow rate, 2.5-3.5 Torr chamber pressure, and 950 W rf power. Optical emission spectroscopy and Fourier transform infrared spectroscopy were used to endpoint the cleaning processes and to quantify plasma effluent emissions, respectively. The results demonstrate that dilute NF3-based in situ chamber cleaning can be a viable alternative to perfluorocarbon-based in situ cleans with added benefits. The relationship between chamber clean time and fluorine atom density in the plasma is also investigated.

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.

Hydrogen in Mono-Atomic Gold Wires

NASA Astrophysics Data System (ADS)

Barnett, Robert N.; Sherbakov, Andrew G.; Landman, Uzi; Hakkinen, Hannu

2004-03-01

Results of ab-initio scalar relativistic density functional calculations of the interaction between a mono-atomic gold wire (suspended between two gold tips) and a hydrogen molecule, at various stages of wire stretching, are presented. The hydrogen molecule does not bind to the wire until the wire is sufficiently stretched, i.e. starting to break, at which time the molecule inserts itself into the wire restoring a fraction of the conductance quantum g. With subsequent compression of the wire the axis of the molecule gradually tips away from the wire axis until it becomes "quasi-dissociated" with the H-H axis perpendicular to the wire. At this point the conductance almost vanishes, while for the bare wire the conductance at this tip-to-tip separation is close to 1g. These results, and the frequency of various vibrational modes of the hydrogen molecule, are compared with recent experimental and theoretical work involving platinum wires.

High temperature XRD of Cu{sub 2}GeSe{sub 3}

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

Premkumar, D. S.; Malar, P.; Chetty, Raju

2015-06-24

The Cu{sub 2}GeSe{sub 3} is prepared by solid state synthesis method. The high temperature XRD has been done at different temperature from 30 °C to 450 °C. The reitveld refinement confirms Cu{sub 2}GeSe{sub 3} phase and orthorhombic crystal structure. The lattice constants are increasing with increase in the temperature and their rate of increase with respect to temperature are used for finding the thermal expansion coefficient. The calculation of the linear and volume coefficient of thermal expansion is done from 30 °C to 400 °C. Decrease in the values of linear expansion coefficients with temperature are observed along a andmore » c axis. Since thermal expansion coefficient is the consequence of the distortion of atoms in the lattice; this can be further used to find the minimum lattice thermal conductivity at given temperature.« less

8,10-Diiodo-2,6-dioxo-4λ-ioda-3,5-dioxatricyclo-[5.3.1.0]undeca-1(11),7,9-triene-9-carb-oxy-lic acid.

PubMed

Sheng, Daopeng; Han, Lu; Zhang, Yi; Yang, Yanzhao

2012-03-01

In the title compound, C(9)HI(3)O(6)·2H(2)O, the mol-ecule is located on a twofold axis that gives rise to disorder of the carboxyl group. This disorder is correlated with the disorder of one of the H atoms of the water mol-ecule. The carboxyl group is twisted relative to the attached benzene ring by 75.1 (4)°. The intra-molecular I⋯O distance is 2.112 (6) Å. Mol-ecules are linked via O-H⋯O hydrogen bonding, C-I⋯O halogen bonding, with I⋯O distances in the range 3.156 (5)-3.274 (6) Å, and dipolar C=O⋯C=O inter-actions between the carboxyl and carboxyl-ate groups, with an O⋯C distance of 2.944 (10) Å.

Native oxide transport and removal during the atomic layer deposition of Ta{sub 2}O{sub 5} on InAs(100) surfaces

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

Henegar, Alex J.; Gougousi, Theodosia, E-mail: gougousi@umbc.edu

Atomic layer deposition (ALD) was used to deposit Ta{sub 2}O{sub 5} on etched and native oxide-covered InAs(100) using pentakis dimethyl amino tantalum and H{sub 2}O at 200–300 °C. The transport and removal of the native oxides during the ALD process was investigated using x-ray photoelectron spectroscopy (XPS). Depositions above 200 °C on etched surfaces protected the interface from reoxidation. On native oxide-covered surfaces, depositions resulted in enhanced native oxide removal at higher temperatures. The arsenic oxides were completely removed above 250 °C after 3 nm of film growth, but some of the As{sub 2}O{sub 3} remained in the film at lower temperatures. Angle-resolved andmore » sputter depth profiling XPS confirmed indium and arsenic oxide migration into the Ta{sub 2}O{sub 5} film at deposition temperatures as low as 200 °C. Continuous removal of both arsenic and indium oxides was confirmed even after the deposition of several monolayers of a coalesced Ta{sub 2}O{sub 5} film, and it was demonstrated that native oxide transport is a prevalent component of the interface “clean-up” mechanism.« less

Method for atmospheric pressure reactive atom plasma processing for surface modification

DOEpatents

Carr, Jeffrey W [Livermore, CA

2009-09-22

Reactive atom plasma processing can be used to shape, polish, planarize and clean the surfaces of difficult materials with minimal subsurface damage. The apparatus and methods use a plasma torch, such as a conventional ICP torch. The workpiece and plasma torch are moved with respect to each other, whether by translating and/or rotating the workpiece, the plasma, or both. The plasma discharge from the torch can be used to shape, planarize, polish, and/or clean the surface of the workpiece, as well as to thin the workpiece. The processing may cause minimal or no damage to the workpiece underneath the surface, and may involve removing material from the surface of the workpiece.

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

Tang, Chi; Aldosary, Mohammed; Jiang, Zilong

A layer-by-layer epitaxial growth up to 227 atomic layers of ferrimagnetic insulator yttrium iron garnet (YIG) thin films is achieved on (110)-oriented gadolinium gallium garnet substrates using pulsed laser deposition. Atomically smooth terraces are observed on YIG films up to 100 nm in thickness. The root-mean-square roughness is as low as 0.067 nm. The easy-axis lies in the film plane, indicating the dominance of shape anisotropy. For (110)-YIG films, there is well-defined two-fold in-plane anisotropy, with the easiest axis directed along [001]. The Gilbert damping constant is determined to be 1.0 × 10{sup −4} for 100 nm thick films.

Absolute Scale Quantitative Off-Axis Electron Holography at Atomic Resolution

NASA Astrophysics Data System (ADS)

Winkler, Florian; Barthel, Juri; Tavabi, Amir H.; Borghardt, Sven; Kardynal, Beata E.; Dunin-Borkowski, Rafal E.

2018-04-01

An absolute scale match between experiment and simulation in atomic-resolution off-axis electron holography is demonstrated, with unknown experimental parameters determined directly from the recorded electron wave function using an automated numerical algorithm. We show that the local thickness and tilt of a pristine thin WSe2 flake can be measured uniquely, whereas some electron optical aberrations cannot be determined unambiguously for a periodic object. The ability to determine local specimen and imaging parameters directly from electron wave functions is of great importance for quantitative studies of electrostatic potentials in nanoscale materials, in particular when performing in situ experiments and considering that aberrations change over time.

Magnetic interactions in a quasi-one-dimensional antiferromagnet Cu(H{sub 2}O){sub 2}(en)SO{sub 4}

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

Sýkora, Rudolf, E-mail: rudolf.sykora@vsb.cz; Legut, Dominik

A theoretical ab-initio investigation of exchange interaction between Cu atoms in an insulating antiferromagnet Cu(H{sub 2}O){sub 2}(en)SO{sub 4}, en = C{sub 2}H{sub 8}N{sub 2}, is reported. While the previous experimental studies described the system's magnetism to be quasi-two-dimensional, our results, based on a mapping of the system onto an effective Heisenberg model, rather support a quasi-one-dimensional character with the exchange coupling between the Cu atoms being propagated mainly along a zigzag line lying in the crystal's bc plane and connecting the Cu atoms through the N atoms. Further, the direction of magnetic moments on the Cu atoms is suggested to be nearlymore » along the crystal's a axis. A check of the change in the exchange constants induced either by external pressure or by various values of U in the GGA + U approximation is made. Finally, based on experimental values of positions of broad maxima in magnetic-susceptibility and specific-heat curves and using theoretical expressions available in the literature a relevant value of the U parameter and related expected value of the electronic gap are estimated to be about 5 eV and 2 eV, respectively.« less

Clean Transfer of Large Graphene Single Crystals for High-Intactness Suspended Membranes and Liquid Cells.

PubMed

Zhang, Jincan; Lin, Li; Sun, Luzhao; Huang, Yucheng; Koh, Ai Leen; Dang, Wenhui; Yin, Jianbo; Wang, Mingzhan; Tan, Congwei; Li, Tianran; Tan, Zhenjun; Liu, Zhongfan; Peng, Hailin

2017-07-01

The atomically thin 2D nature of suspended graphene membranes holds promising in numerous technological applications. In particular, the outstanding transparency to electron beam endows graphene membranes great potential as a candidate for specimen support of transmission electron microscopy (TEM). However, major hurdles remain to be addressed to acquire an ultraclean, high-intactness, and defect-free suspended graphene membrane. Here, a polymer-free clean transfer of sub-centimeter-sized graphene single crystals onto TEM grids to fabricate large-area and high-quality suspended graphene membranes has been achieved. Through the control of interfacial force during the transfer, the intactness of large-area graphene membranes can be as high as 95%, prominently larger than reported values in previous works. Graphene liquid cells are readily prepared by π-π stacking two clean single-crystal graphene TEM grids, in which atomic-scale resolution imaging and temporal evolution of colloid Au nanoparticles are recorded. This facile and scalable production of clean and high-quality suspended graphene membrane is promising toward their wide applications for electron and optical microscopy. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The responses of the four main substitution mechanisms of H in olivine to H2O activity at 1050 °C and 3 GPa

NASA Astrophysics Data System (ADS)

Tollan, Peter M. E.; Smith, Rachel; O'Neill, Hugh St. C.; Hermann, Jörg

2017-12-01

The water solubility in olivine ({C}_{{H}_2O}) has been investigated at 1050 °C and 3 GPa as a function of water activity ({a}_{{H}_2O}) at subsolidus conditions in the piston-cylinder apparatus, with {a}_{{H}_2O} varied using H2O-NaCl fluids. Four sets of experiments were conducted to constrain the effect of {a}_{{H}_2O} on the four main substitution mechanisms. The experiments were designed to grow olivine in situ and thus achieve global equilibrium (G-type), as opposed to hydroxylating olivine with a pre-existing point-defect structure and impurity content (M-type). Olivine grains from the experiments were analysed with polarised and unpolarised FTIR spectroscopy, and where necessary, the spectra have been deconvoluted to quantify the contribution of each substitution mechanism. Olivine buffered with magnesiowüstite produced absorbance bands at high wavenumbers ranging from 3566 to 3612 cm-1. About 50% of the total absorbance was found parallel to the a-axis, 30% parallel to the b-axis and 20% parallel to the c-axis. The total absorbance and hence water concentration in olivine follows the relationship of {C}_{{H}_2O}∝ {a_{{H}_2O}}^2 , indicating that the investigated defect must involve four H atoms substituting for one Si atom (labelled as [Si]). Forsterite buffered with enstatite produced an absorbance band exclusively aligned parallel the c-axis at 3160 cm-1. The band position, polarisation and observed {C}_{{H}_2O}∝ {a}_{{H}_2O} are consistent with two H substituting for one Mg (labelled as [Mg]). Ti-doped, enstatite-buffered olivine displays absorption bands, and polarisation typical of Ti-clinohumite point defects where two H on the Si-site are charge-balanced by one Ti on a Mg-site (labelled as [Ti]). This is further supported by {C}_{{H}_2O}∝ {a}_{{H}_2O} and a 1:1 relationship of molar H2O and TiO2 in these experiments. Sc-doped, enstatite-buffered experiments display a main absorption band at 3355 cm-1 with {C}_{{H}_2O}∝ {a_{{H}_2O}}^{0.5} and a positive correlation of Sc and H, indicating the coupled substitution of a trivalent cation plus a H for two Mg (labelled as [triv]). Our data demonstrate that extreme care has to be taken when inferences from experiments conducted at {a}_{{H}_2O}=1 are applied to the mantle, where in most cases, a low {a}_{{H}_2O} persists. In particular, the higher exponent of the [Si] substitution mechanism means that the contribution of this hydrous defect to total water content will decrease more rapidly with decreasing {a}_{{H}_2O} than the contributions of the other substitution mechanisms. The experiments confirm previous results that the [Mg] mechanism holds an almost negligible amount of water under nearly all T-P-fO2-fH2O conditions that may be anticipated in nature. However, the small amounts of H2O we find in substituting by this mechanism are similar in the experiments on forsterite doped with either Sc or Ti to those in the undoped forsterite at equivalent {a}_{{H}_2O} (all buffered by enstatite), confirming the assumption that, thermodynamically, {C}_{{H}_2O} substituting by each mechanism does not depend on the water concentration that substitutes by other mechanisms.

Piezo-based motion stages for heavy duty operation in clean environments

NASA Astrophysics Data System (ADS)

Karasikov, Nir; Peled, Gal; Yasinov, Roman; Gissin, Michael; Feinstein, Alan

2018-02-01

A range of heavy duty, ultra-precise motion stages had been developed for precise positioning in semiconductor manufacturing and metrology, for use in a clean room and high vacuum (HV and UHV) environments, to meet the precision requirements for 7, 5 nm nodes and beyond. These stages are powered by L1B2 direct drive ultrasonic motors, which allows combining long motion range, sub-nanometer positioning accuracy, high stiffness (in the direction of motion), low power consumption and active compensation of thermal and structural drift while holding position. The mechanical design, material selection for clean room and high vacuum preparation techniques are reviewed. Test results in a clean room are reported for a two-axis (X-Y) stage, having a load capacity of 30 kg, a motion range of 450 mm, a positioning accuracy of < 1 nm, a maximum motion speed of > 200 mm/s and a < 2 nm position stability (3 sigma). Long term drift compensation to sub-nm level, against thermal drift, has been validated for more than 10 hours. Heavy duty operation in a high vacuum is exemplified via a single axis stage operating at 5E-7 Torr, having a moving mass of 0.96 kg, oriented against gravity. The stage is operated periodically (up and down) over a travel length of 45 mm. The motion profile has a trapezoidal shape with an acceleration of 1m/s2 and a constant velocity of 100 mm/s. The operational parameters (average absolute position error during constant velocity, motor force, dead zone level) remain stable over more than 370000 passes (experiment duration).

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

Szymański, Tomasz, E-mail: tomasz.szymanski@pwr.edu.pl; Wośko, Mateusz; Paszkiewicz, Bartłomiej

Herein, silicon substrates in alternative orientations from the commonly used Si(111) were used to enable the growth of polar and semipolar GaN-based structures by the metalorganic vapor phase epitaxy method. Specifically, Si(112) and Si(115) substrates were used for the epitaxial growth of nitride multilayer structures, while the same layer schemes were also deposited on Si(111) for comparison purposes. Multiple approaches were studied to examine the influence of the seed layers and the growth process conditions upon the final properties of the GaN/Si(11x) templates. Scanning electron microscope images were acquired to examine the topography of the deposited samples. It was observedmore » that the substrate orientation and the process conditions allow control to produce an isolated GaN block growth or a coalesced layer growth, resulting in inclined c-axis GaN structures under various forms. The angles of the GaN c-axis inclination were determined by x-ray diffraction measurements and compared with the results obtained from the analysis of the atomic force microscope (AFM) images. The AFM image analysis method to determine the structure tilt was found to be a viable method to estimate the c-axis inclination angles of the isolated blocks and the not-fully coalesced layers. The quality of the grown samples was characterized by the photoluminescence method conducted at a wide range of temperatures from 77 to 297 K, and was correlated with the sample degree of coalescence. Using the free-excitation peak positions plotted as a function of temperature, analytical Bose-Einstein model parameters were fitted to obtain further information about the grown structures.« less

(Tris{2-[(5-chloro-2-oxido­benzyl­idene-κO)amino-κN]eth­yl}amine-κN)­ytterbium(III): crystal structure and Hirshfeld surface analysis

PubMed Central

Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R. T.

2016-01-01

The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)­tris­[ethane-2,1-di­yl(nitrilo)­methylyl­idene]}tris­(4-chloro­phenolato)ytterbium(III)], is coordinated by a trinegative, hepta­dentate ligand and exists within an N4O3 donor set, which defines a capped octa­hedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supra­molecular layers that stack along the a axis, sustained by a combination of aryl-C—H⋯O, imine-C—H⋯O, methyl­ene-C—H⋯π(ar­yl) and end-on C—Cl⋯π(ar­yl) inter­actions. A Hirshfeld surface analysis points to the major contributions of C⋯H/ H⋯C and Cl⋯H/H⋯Cl inter­actions (along with H⋯H) to the overall surface but the Cl⋯H contacts are at distances greater than the sum of their van der Waals radii. PMID:27746926

Dislocation imaging for orthopyroxene using an atom-resolved scanning transmission electron microscopy.

PubMed

Kumamoto, Akihito; Kogure, Toshihiro; Raimbourg, Hugues; Ikuhara, Yuichi

2014-11-01

Dislocations, one-dimensional lattice defects, appear as a microscopic phenomenon while they are formed in silicate minerals by macroscopic dynamics of the earth crust such as shear stress. To understand ductile deformation mechanisms of silicates, atomic structures of the dislocations have been examined using transmission electron microscopy (TEM). Among them, it has been proposed that {100}<001> primary slip system of orthopyroxene (Opx) is dissociated into partial dislocations, and a stacking fault with the clinopyroxene (Cpx) structure is formed between the dislocations. This model, however, has not been determined completely due to the complex structures of silicates. Scanning transmission electron microscopy (STEM) has a potential to determine the structure of dislocations with single-atomic column sensitivity, particularly by using high-angle annular dark field (HAADF) and annular bright field (ABF) imaging with a probing aberration corrector.[1] Furthermore, successive analyses from light microscopy to atom-resolved STEM have been achieved by focused ion beam (FIB) sampling techniques.[2] In this study, we examined dislocation arrays at a low-angle grain boundary of ∼1° rotation about the b-axis in natural deformed Opx using a simultaneous acquisition of HAADF/ABF (JEM-ARM200F, JEOL) equipped with 100 mm2 silicon drift detector (SDD) for energy dispersive X-ray spectroscopy (EDS). Figure 1 shows averaged STEM images viewed along the b- axis of Opx extracted from repeating units. HAADF provides the cation-site arrangement, and ABF distinguishes the difference of slightly rotated SiO4 tetrahedron around the a- axis. This is useful to distinguish the change of stacking sequence between the partial dislocations. Two types of stacking faults with Cpx and protopyroxene (Ppx) structures were identified between three partial dislocations. Furthermore, Ca accumulation in M2 (Fe) site around the stacking faults was detected by STEM-EDS. Interestingly, Ca is distributed not only in these stacking faults but also Opx matrix around the faults. jmicro;63/suppl_1/i17/DFU063F1F1DFU063F1Fig. 1. (a) HAADF and (b) ABF of Opx view of [010] direction with inset simulation images and models of its unit cell (a = 0.52, c = 1.83 nm). © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Ge quantum dot arrays grown by ultrahigh vacuum molecular-beam epitaxy on the Si(001) surface: nucleation, morphology, and CMOS compatibility

PubMed Central

2011-01-01

Issues of morphology, nucleation, and growth of Ge cluster arrays deposited by ultrahigh vacuum molecular beam epitaxy on the Si(001) surface are considered. Difference in nucleation of quantum dots during Ge deposition at low (≲600°C) and high (≳600°C) temperatures is studied by high resolution scanning tunneling microscopy. The atomic models of growth of both species of Ge huts--pyramids and wedges-- are proposed. The growth cycle of Ge QD arrays at low temperatures is explored. A problem of lowering of the array formation temperature is discussed with the focus on CMOS compatibility of the entire process; a special attention is paid upon approaches to reduction of treatment temperature during the Si(001) surface pre-growth cleaning, which is at once a key and the highest-temperature phase of the Ge/Si(001) quantum dot dense array formation process. The temperature of the Si clean surface preparation, the final high-temperature step of which is, as a rule, carried out directly in the MBE chamber just before the structure deposition, determines the compatibility of formation process of Ge-QD-array based devices with the CMOS manufacturing cycle. Silicon surface hydrogenation at the final stage of its wet chemical etching during the preliminary cleaning is proposed as a possible way of efficient reduction of the Si wafer pre-growth annealing temperature. PMID:21892938

Crystal water dynamics of guanosine dihydrate: analysis of atomic displacement parameters, time profile of hydrogen-bonding probability, and translocation of water by MD simulation.

PubMed

Yoneda, Shigetaka; Sugawara, Yoko; Urabe, Hisako

2005-01-27

The dynamics of crystal water molecules of guanosine dihydrate are investigated in detail by molecular dynamics (MD) simulation. A 2 ns simulation is performed using a periodic boundary box composed of 4 x 5 x 8 crystallographic unit cells and using the particle-mesh Ewald method for calculation of electrostatic energy. The simulated average atomic positions and atomic displacement parameters are remarkably coincident with the experimental values determined by X-ray analysis, confirming the high accuracy of this simulation. The dynamics of crystal water are analyzed in terms of atomic displacement parameters, orientation vectors, order parameters, self-correlation functions of the orientation vectors, time profiles of hydrogen-bonding probability, and translocations. The simulation clarifies that the average structure is composed of various stable and transient structures of the molecules. The simulated guanosine crystal forms a layered structure, with four water sites per asymmetric unit, classified as either interlayer water or intralayer water. From a detailed analysis of the translocations of water molecules in the simulation, columns of intralayer water molecules along the c axis appear to represent a pathway for hydration and dehydration by a kind of molecular valve mechanism.

Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide

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

Chakrabarty, Aurab, E-mail: aurab.chakrabarty@qatar.tamu.edu; Bouhali, Othmane; Mousseau, Normand

Adsorption and dissociation of gaseous carbon monoxide (CO) on metal surfaces is one of the most frequently occurring processes of carburisation, known as primary initiator of metal dusting corrosion. Among the various factors that can significantly influence the carburisation process are the intrinsic surface defects such as single surface vacancies occurring at high concentrations due to their low formation energy. Intuitively, adsorption and dissociation barriers of CO are expected to be lowered in the vicinity of a surface vacancy, due to the strong attractive interaction between the vacancy and the C atom. Here the adsorption energies and dissociation pathways ofmore » CO on clean and defective Fe 110 surface are explored by means of density functional theory. Interestingly, we find that the O adatom, resulting from the CO dissociation, is unstable in the electron-deficit neighbourhood of the vacancy due to its large electron affinity, and raises the barrier of the carburisation pathway. Still, a full comparative study between the clean surface and the vacancy-defected surface reveals that the complete process of carburisation, starting from adsorption to subsurface diffusion of C, is more favourable in the vicinity of a vacancy defect.« less

Growth behavior and properties of atomic layer deposited tin oxide on silicon from novel tin(II)acetylacetonate precursor and ozone

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

Kannan Selvaraj, Sathees; Feinerman, Alan; Takoudis, Christos G., E-mail: takoudis@uic.edu

In this work, a novel liquid tin(II) precursor, tin(II)acetylacetonate [Sn(acac){sub 2}], was used to deposit tin oxide films on Si(100) substrate, using a custom-built hot wall atomic layer deposition (ALD) reactor. Three different oxidizers, water, oxygen, and ozone, were tried. Resulting growth rates were studied as a function of precursor dosage, oxidizer dosage, reactor temperature, and number of ALD cycles. The film growth rate was found to be 0.1 ± 0.01 nm/cycle within the wide ALD temperature window of 175–300 °C using ozone; no film growth was observed with water or oxygen. Characterization methods were used to study the composition, interface quality, crystallinity, microstructure,more » refractive index, surface morphology, and resistivity of the resulting films. X-ray photoelectron spectra showed the formation of a clean SnO{sub x}–Si interface. The resistivity of the SnO{sub x} films was calculated to be 0.3 Ω cm. Results of this work demonstrate the possibility of introducing Sn(acac){sub 2} as tin precursor to deposit conducting ALD SnO{sub x} thin films on a silicon surface, with clean interface and no formation of undesired SiO{sub 2} or other interfacial reaction products, for transparent conducting oxide applications.« less

14 CFR 1260.34 - Clean air and water.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 5 2011-01-01 2010-01-01 true Clean air and water. 1260.34 Section 1260.34... Provisions § 1260.34 Clean air and water. Clean Air and Water October 2000 (Applicable only if the award... (42 U.S.C. 1857c-8(c)(1) or the Federal Water Pollution Control Act (33 U.S.C. 1319(c)), and is listed...

The Scope of Direct Alkylation of Gold Surface with Solutions of C1-C4 n-Alkylstannanes.

PubMed

Kaletová, Eva; Kohutová, Anna; Hajduch, Jan; Kaleta, Jiří; Bastl, Zdeněk; Pospíšil, Lubomír; Stibor, Ivan; Magnera, Thomas F; Michl, Josef

2015-09-23

Treatment of cleaned gold surfaces with dilute tetrahydrofuran or chloroform solutions of tetraalkylstannanes (alkyl = methyl, ethyl, n-propyl, n-butyl) or di-n-butylmethylstannyl tosylate under ambient conditions causes a self-limited growth of disordered monolayers consisting of alkyls and tin oxide. Extensive use of deuterium labeling showed that the alkyls originate from the stannane and not from ambient impurities, and that trialkylstannyl groups are absent in the monolayers, contrary to previous proposals. Methyl groups attached to the Sn atom are not transferred to the surface. Ethyl groups are transferred slowly, and propyl and butyl rapidly. In all cases, tin oxide is codeposited in submonolayer amounts. The monolayers were characterized by ellipsometry, contact angle goniometry, polarization modulated IR reflection absorption spectroscopy, X-ray photoelectron spectroscopy, and electrochemical impedance spectroscopy with ferrocyanide/ferricyanide, which revealed a very low charge-transfer resistance. The thermal stability of the monolayers and their resistance to solvents are comparable with those of an n-octadecanethiol monolayer. A preliminary examination of the kinetics of monolayer deposition from a THF solution of tetra-n-butylstannane revealed an approximately half-order dependence on the bulk solution concentration of the stannane, hinting that more than one alkyl can be transferred from a single stannane molecule. A detailed structure of the attachment of the alkyl groups is not known, and it is proposed that it involves direct single or multiple bonding of one or more C atoms to one or more Au atoms.

Cleaning efficacy of hydroxypropyl-beta-cyclodextrin for biofouling reduction on reverse osmosis membranes.

PubMed

Alayande, Abayomi Babatunde; Kim, Lan Hee; Kim, In S

2016-01-01

In this study, an environmentally friendly compound, hydroxypropyl-beta-cyclodextrin (HP-β-CD) was applied to clean reverse osmosis (RO) membranes fouled by microorganisms. The cleaning with HP-β-CD removed the biofilm and resulted in a flux recovery ratio (FRR) of 102%. As cleaning efficiency is sometimes difficult to determine using flux recovery data alone, attached bacterial cells and extracellular polymeric substances (EPS) were quantified after cleaning the biofouled membrane with HP-β-CD. Membrane surface characterization using scanning electron microscopy (SEM), attenuated total reflectance Fourier transform infrared (ATR-FTIR) and atomic force microscopy (AFM) confirmed the effectiveness of HP-β-CD in removal of biofilm from the RO membrane surface. Finally, a comparative study was performed to investigate the competitiveness of HP-β-CD with other known cleaning agents such as sodium dodecyl sulfate (SDS), ethylenediaminetetraacetic acid (EDTA), Tween 20, rhamnolipid, nisin, and surfactin. In all cases, HP-β-CD was superior.

Synthesis, structures and stabilities of thioanisole-functionalised phosphido-borane complexes of the alkali metals.

PubMed

Izod, Keith; Watson, James M; Clegg, William; Harrington, Ross W

2011-11-28

Treatment of the secondary phosphine {(Me(3)Si)(2)CH}PH(C(6)H(4)-2-SMe) with BH(3)·SMe(2) gives the corresponding phosphine-borane {(Me(3)Si)(2)CH}PH(BH(3))(C(6)H(4)-2-SMe) (9) as a colourless solid. Deprotonation of 9 with n-BuLi, PhCH(2)Na or PhCH(2)K proceeds cleanly to give the corresponding alkali metal complexes [[{(Me(3)Si)(2)CH}P(BH(3))(C(6)H(4)-2-SMe)]ML](n) [ML = Li(THF), n = 2 (10); ML = Na(tmeda), n = ∞ (11); ML = K(pmdeta), n = 2 (12)] as yellow/orange crystalline solids. X-ray crystallography reveals that the phosphido-borane ligands bind the metal centres through their sulfur and phosphorus atoms and through the hydrogen atoms of the BH(3) group in each case, leading to dimeric or polymeric structures. Compounds 10-12 are stable towards both heat and ambient light; however, on heating in toluene solution in the presence of 10, traces of free phosphine-borane 9 are slowly converted to the free phosphine {(Me(3)Si)(2)CH}PH(C(6)H(4)-2-SMe) (5) with concomitant formation of the corresponding phosphido-bis(borane) complex [{(Me(3)Si)(2)CH}P(BH(3))(2)(C(6)H(4)-2-SMe)]Li (14).

Radiocarbon from Pile Graphite; Chemical Methods for Its Concentrations

DOE R&D Accomplishments Database

Arnold, J. R.; Libby, W. F.

1946-10-10

Samples of pile graphite, irradiated in a test-hole at Hanford for 15 months, have been assayed for radioactive C{sup 14} yielding 0.38 ? 0.04 microcuries per gram. At this level of activity, the pile graphite contains very valuable amounts of C{sup14}. The relation between the above assay and the probable average assay of pile graphite is discussed, and it is concluded that the latter is almost certainly above 0.3 microcuries/gram. Controlled oxidation of this graphite, either with oxygen at ~750?C, or with chromic acid "cleaning solution" at room temperature, yields early fractions which are highly enriched in C{sup 14}. Concentrations of 5-fold with oxygen, and 50-fold with CrO{sub 3}, have been observed. The relation between the observed enrichment and the Wigner effect is discussed, and a mechanism accounting for the observations put forward. According to this, about 25% of the stable carbon atoms in the lattice have been displaced by Wigner effect, a large fraction of which have healed by migrating to crystal edges. All the C{sup 14} atoms have been displaced, and the same fraction of these migrate to the edges. The enrichment then results from surface oxidation, in the oxygen case. Predictions are made on the basis of this hypothesis. A technique of counting radioactive CO{sub 2} in the gas phase is described.

The effect of 45° grain boundaries and associated Fe particles on Jc and resistivity in Ba(Fe0.9Co0.1)2As2 thin films

NASA Astrophysics Data System (ADS)

Hänisch, J.; Iida, K.; Kurth, F.; Thersleff, T.; Trommler, S.; Reich, E.; Hühne, R.; Schultz, L.; Holzapfel, B.

2014-01-01

The anisotropy of the critical current density Jc depends in general on both the properties of the flux lines (such as line tension, coherence length and penetration depth) and the properties of the defects (such as density, shape, orientation etc.). Whereas the Jc anisotropy in microstructurally clean films can be scaled to an effective magnetic field containing the Ginzburg-Landau anisotropy term, it is in general not possible (or only in a limited field range) for samples containing extended defects. Here, the Jc anisotropy of a Co-doped BaFe2As2 sample with 45° [001] tilt grain boundaries (GBs), i.e. grain boundaries created by 45° in-plane rotated grains, as well as extended Fe particles is investigated. This microstructure leads to c-axis correlated pinning, both due to the GBs and the Fe particles and manifests in a c-axis peak in the Jc anisotropy at low magnetic fields and a deviation from the anisotropic Ginzburg-Landau scaling at higher fields. Strong pinning at ellipsoidal extended defects, i.e. the Fe particles, is discussed, and the full Jc anisotropy is fitted successfully with the vortex path model. The results are compared to a sample without GBs and Fe particles. 45° GBs seem to be good pinning centers rather than detrimental to current flow.

Lithium conductivity in an Li-bearing double-ring silicate mineral, sogdianite

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

Park, S.-H.; Hoelzel, M.; Forschungsneutronenquelle Heinz Maier-Leibnitz

The crystal structure of an Li-bearing double-ring silicate mineral, sogdianite ((Zr{sub 1.18}Fe{sup 3+} {sub 0.55}Ti{sub 0.24}Al{sub 0.03})(Y {sub 1.64},Na{sub 0.36})K{sub 0.85}[Li{sub 3}Si{sub 12}O{sub 30}], P6/mcc, a{approx}10.06 A, c{approx}14.30 A, Z=2), was investigated by neutron powder diffraction from 300 up to 1273 K. Rietveld refinements of displacement parameters revealed high anisotropic Li motions perpendicular to the crystallographic c-axis, indicating an exchange process between tetrahedral T2 and octahedral A sites. AC impedance spectra of a sogdianite single crystal (0.04x0.09x0.25 cm{sup 3}) show that the material is an ionic conductor with conductivity values of {sigma}=4.1x10{sup -5} S cm{sup -1} at 923 K andmore » 1.2x10{sup -3} S cm{sup -1} at 1219 K perpendicular to the c-axis, involving two relaxation processes with activation energies of 1.26(3) and 1.08(3) eV, respectively. - Graphical abstract: Structure of sogdianite with atomic displacement parameter (ADP) ellipsoids at 1273 K.« less

Photoexcitation of atoms by Laguerre-Gaussian beams

NASA Astrophysics Data System (ADS)

Peshkov, A. A.; Seipt, D.; Surzhykov, A.; Fritzsche, S.

2017-08-01

In a recent experiment, Schmiegelow et al. [Nat. Commun. 7, 12998 (2016), 10.1038/ncomms12998] investigated the magnetic sublevel population of Ca+ ions in a Laguerre-Gaussian light beam if the target atoms were just centered along the beam axis. They demonstrated in this experiment that the sublevel population of the excited atoms is uniquely defined by the projection of the orbital angular momentum of the incident light. However, little attention has been paid so far to the question of how the magnetic sublevels are populated when atoms are displaced from the beam axis by some impact parameter b . Here, we analyze this sublevel population for different atomic impact parameters in first-order perturbation theory and by making use of the density-matrix formalism. Detailed calculations are performed especially for the 4 s 1/2 2S →3 d 5/2 2 transition in Ca+ ions and for the vector potential of a Laguerre-Gaussian beam in Coulomb gauge. It is shown that the magnetic sublevel population of the excited 5/2 2D level varies significantly with the impact parameter and is sensitive to the polarization, the radial index, as well as the orbital angular momentum of the incident light beam.

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

Giapintzakis, J.; Lee, W.C.; Rice, J.P.

Single crystals of R{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7-{delta}}, (R=Y, Eu and Gd), have been irradiated with 0.4--1.0 MeV electrons in directions near the c-axis. An incident threshold electron energy for producing flux pinning defects has been found. In-situ TEM studies found no visible defects induced by electron irradiation. This means that point defects or small clusters ({le} 20 {Angstrom}) are responsible for the extra pinning. A consistent interpretation of the data suggests that the most likely pinning defect is the displacement of a Cu atom from the CuO{sub 2} planes.

Hydrothermal crystal growth and Vernier structures of the metal benzenedicarboxylates MIL-47 and MIL-53 containing guest molecules of benzenecarboxylic acid

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

Wang, Xiqu; Jacobson, Allan J., E-mail: ajjacob@uh.edu

The nanoporous frameworks VO(bdc), MIL-47, and M(OH)(bdc), MIL-53; bdc=1,4-benzenedicarboxylate, can absorb various guest species in their channels. As synthesized, the channels are filled with H{sub 2}bdc molecules that have been reported to be disordered, except for [In(OH)bdc](H{sub 2}bdc){sub 3/4}, 1, which has a inorganic-organic hybrid Vernier structure with the H{sub 2}bdc molecules forming an ordered sublattice. Based on X-ray data from large single crystals grown by hydrothermal techniques, similar Vernier structures have been found for MIL-47, [VO(bdc)](H{sub 2}bdc){sub 5/7}, 2, MIL-53Al, [Al(OH)(bdc)](H{sub 2}bdc){sub 11/16}, 3, and MIL-53Ga, [Ga(OH)(bdc)](H{sub 2}bdc){sub 12/17}, 4. The Vernier structures of 2–4 at room temperature weremore » determined based on superstructure unit cells that index both host and guest sublattices: 2, space group P2{sub 1}, a=23.903(2), b=17.191(2), c=25.722(2) Å, β=105.914(8)°; 3, P2{sub 1}/n, a=105.224(4), b=12.2441(5), c=17.0143(6) Å, β=89.99(1)°; 4, P2{sub 1}, a=114.562(5), b=12.1503(5), c=17.4275(7) Å, β=89.99(1)°. The number of guest H{sub 2}bdc molecules per framework metal ion is determined by the ratio of the repeat distances of the two sublattices which depends on the size of the metal ion in the octahedral chain. The octahedral chains are parallel to [201] in 2, and to [100] in 3 and 4. Remarkably, all atoms in 3 and 4 show significant sinusoidal modulations transverse to the chain axis. - Graphical abstract: The sinusoidal modulation along the channel axis direction involving all atoms in the structure of [Al(OH)(bdc)](H{sub 2}bdc){sub 11/16}. - Highlights: • Crystal growth of MIL-47, MIL-53Al, and MIL-53Ga. • The Vernier structures have corner-sharing MO6 octrahedral chains and chains of H2BDC molecules. • The stoichiometry is determined by the ratio of the host framework to the guest H2BDC column lengths. • A correlation is established between the stoichiometry and the radius of the metal ion. • All atoms in the Al and Ga compounds show sinusoidal modulations transverse to the channel axis.« less

Proceedings of the Annual Precise Time and Time Interval (PTTI) applications and Planning Meeting (9th), Held at NASA Goddard Space Flight Center, November 29 - December 1, 1977

DTIC Science & Technology

1978-03-01

receiver. 7te rrinzinal caracteristics of such a device are its n.m- sass: srt, r.edir, and lcng term stability. The spectral nuri ty ca "- l .aser is...imperfection of a plastic , inhomogeneous, poorly-understood Earth, then problems begin to arise.The rotation axis of the crust is no longer fixed with...at NRL, the sample was manipulated with cleaned tweezers and placed on fresh, clean aluminum foil; plastic gloves were used also in the-handling of

Collaborative Research: Fundamental Studies of Plasma Control Using Surface Embedded Electronic Devices

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

Overzet, Lawrence J.; Raja, L.

The research program was collaborative between the researchers at the University of Texas at Dallas and the University of Texas at Austin. The primary subject of this program was to investigate the possibility of active control of secondary electron emission (SEE) from surfaces in contact with plasmas and thereby actively control plasmas. Very few studies of ion-induced electron emission (IIEE) from semiconductors exist, and those that do exist primarily used high-energy ion beams in the experiments. Furthermore, those few studies took extreme measures to ensure that the measurements were performed on atomically clean surfaces because of the surface sensitivity ofmore » the IIEE process. Even a small exposure to air can change the IIEE yield significantly. In addition, much of the existing data for IIEE from semiconductors was obtained in the 1950s and ‘60s, when semiconductor materials were first being refined. As a result, nearly all of that data is for p-type Ge and Si. Before this investigation, experimental data on n-type materials was virtually non-existent. While the basic theory assumed that IIEE yields ought to be substantially independent of doping type and concentration, recent measurements of near atmospheric pressure plasmas and of breakdown suggested otherwise. These indirect measurements were made on surfaces that were not atomically clean and seemed to indicate that deep sub-surface changes to the bulk conduction band electron density could lead to substantial variations in the IIEE yield. Exactly in contradiction to the generally accepted theory. Insufficient direct data existed to settle the matter. We performed both experimental measurements and theoretical calculations of IIEE yields from both Si and Ge in order to help clarify whether or not conduction band electrons substantially change the IIEE yield. We used three wafers of each material to carry out the investigation: a heavily doped p-type, an intrinsic and a heavily doped n-type wafer. There was approximately a factor of 10 15 difference in the conduction band electron densities of the p-type and n-type Si wafers and a factor of 10 10 for Ge. We investigated semiconductor surfaces that were both chemically cleaned (not atomically clean) and sputter cleaned (much closer to atomically clean), since such measurements are more relevant to recent indirect measurements. In addition to IIEE measurements, X-ray and ultraviolet photoelectron spectroscopies (XPS and UPS) were utilized to better understand the results.« less

Crystal structure of 5''-(4-chloro-benzyl-idene)-4'-(4-chloro-phen-yl)-1'-methyltri-spiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclo-hexane-3'',2'''-[1,3]dioxane]-2(1H),6''-dione.

PubMed

Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan

2015-11-01

In the title compound, C36H29Cl2NO4, two spiro links connect the methyl-substituted pyrrolidine ring to the ace-naphthyl-ene and cyclo-hexa-none rings. The cyclo-hexa-none ring is further connected to the dioxalane ring by a third spiro junction. The five-membered ring of the ace-naphthylen-1-one ring system adopts a flattened envelope conformation, with the ketonic C atom as the flap, whereas the dioxalane and pyrrolidine rings each have a twist conformation. The cyclo-hexenone ring assumes a boat conformation. An intra-molecular C-H⋯O hydrogen-bond inter-action is present. In the crystal, mol-ecules are linked by non-classical C-H⋯O hydrogen bonds, forming chains extending parallel to the a axis.

Diethyl 2,2'-(ethane-1,2-diyldi-oxy)di-benzo-ate.

PubMed

Shi, Huaduan; Qin, Haisha; Ma, Zhen

2014-05-01

The mol-ecular title compound, C20H22O6, was obtained by the reaction of ethyl 2-hy-droxy-benzoate with 1,2-di-chloro-ethane. The mol-ecule lies on a twofold rotation axis which passes through the middle of the central ethyl-ene bridge. This group exhibits a gauche conformation with the corresponding O-C-C-O torsion angle being 73.2 (2)°. The C atoms of the carboxyl group, the aryl and the O-CH2 group are coplanar, with an r.m.s. deviation of 0.01 Å. The two aryl rings form a dihedral angle of 67.94 (4)°. The ester ethyl group is disordered over two sets of sites with an occupancy ratio of 0.59 (2):0.41 (2). The crystal packing is dominated by van der Waals forces.

Atomic Scale Picture of the Ion Conduction Mechanism in Tetrahedral Network of Lanthanum Barium Gallate

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

Jalarvo, Niina H; Gourdon, Olivier; Bi, Zhonghe

2013-01-01

Combined experimental study of impedance spectroscopy, neutron powder diffraction and quasielastic neutron scattering was performed to shed light into the atomic scale ion migration processes in proton and oxide ion conductor; La0.8Ba1.2GaO3.9 . This material consist of tetrahedral GaO4 units, which are rather flexible and rocking motion of these units promotes the ionic migration process. The oxide ion (vacancy) conduction takes place on channels along c axis, involving a single elementary step, which occurs between adjacent tetrahedron (inter-tetrahedron jump). The proton conduction mechanism consists of intra-tetrahedron and inter-tetrahedron elementary processes. The intra-tetrahedron proton transport is the rate-limiting process, with activationmore » energy of 0.44 eV. The rocking motion of the GaO4 tetrahedron aids the inter-tetrahedral proton transport, which has the activation energy of 0.068 eV.« less

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

Muslimov, A. E., E-mail: amuslimov@mail.ru; Butashin, A. V.; Kanevsky, V. M.

The (001) cleavage surface of vanadium pentoxide (V{sub 2}O{sub 5}) crystal has been studied by scanning tunneling spectroscopy (STM). It is shown that the surface is not reconstructed; the STM image allows geometric lattice parameters to be determined with high accuracy. The nanostructure formed on the (001) cleavage surface of crystal consists of atomically smooth steps with a height multiple of unit-cell parameter c = 4.37 Å. The V{sub 2}O{sub 5} crystal cleavages can be used as references in calibration of a scanning tunneling microscope under atmospheric conditions both along the (Ñ…, y) surface and normally to the sample surfacemore » (along the z axis). It is found that the terrace surface is not perfectly atomically smooth; its roughness is estimated to be ~0.5 Å. This circumstance may introduce an additional error into the microscope calibration along the z coordinate.« less

8-Fluoro-4-oxo-4H-chromene-3-carbalde­hyde

PubMed Central

Ishikawa, Yoshinobu

2014-01-01

In the title compound, C10H5FO3, the non-H atoms of the 8-fluoro­chromone unit are essentially coplanar (r.m.s. deviation = 0.0259 Å), with a largest deviation from the mean plane of 0.0660 (12) Å for the chromone carbonyl O atom. The formyl group is twisted with respect to the attached ring [C—C—C—O torsion angles = −11.00 (19) and 170.81 (11)°]. In the crystal, mol­ecules are linked via weak C—H⋯O hydrogen bonds along the a axis and [-101], forming corrugated layers parallel to (010). In addition, π–π stacking inter­actions [centroid–centroid distance between the planes of the pyran and benzene rings = 3.519 (2) Å] are observed between these layers. PMID:25161562

Correlation of microphotoluminescence spectroscopy, scanning transmission electron microscopy, and atom probe tomography on a single nano-object containing an InGaN/GaN multiquantum well system.

PubMed

Rigutti, Lorenzo; Blum, Ivan; Shinde, Deodatta; Hernández-Maldonado, David; Lefebvre, Williams; Houard, Jonathan; Vurpillot, François; Vella, Angela; Tchernycheva, Maria; Durand, Christophe; Eymery, Joël; Deconihout, Bernard

2014-01-08

A single nanoscale object containing a set of InGaN/GaN nonpolar multiple-quantum wells has been analyzed by microphotoluminescence spectroscopy (μPL), high-resolution scanning transmission electron microscopy (HR-STEM) and atom probe tomography (APT). The correlated measurements constitute a rich and coherent set of data supporting the interpretation that the observed μPL narrow emission lines, polarized perpendicularly to the crystal c-axis and with energies in the interval 2.9-3.3 eV, are related to exciton states localized in potential minima induced by the irregular 3D In distribution within the quantum well (QW) planes. This novel method opens up interesting perspectives, as it will be possible to apply it on a wide class of quantum confining emitters and nano-objects.

Synthesis, structure, and physicochemical investigations of the new α Cu 0.50TiO(PO 4) oxyphosphate

NASA Astrophysics Data System (ADS)

Benmokhtar, S.; Belmal, H.; El Jazouli, A.; Chaminade, J. P.; Gravereau, P.; Pechev, S.; Grenier, J. C.; Villeneuve, G.; de Waal, D.

2007-02-01

The room-temperature crystal structure of a new Cu(II) oxyphosphate— α Cu 0.50IITiO(PO 4)—was determined from X-ray single crystals diffraction data, in the monoclinic system, space group P2 1/c. The refinement from 5561 independent reflections lead to the following parameters: a=7.5612(4)Å, b=7.0919(4)Å, c=7.4874(4)Å, β=122.25(1)°, Z=4, with the final R=0.0198, wR=0.0510. The structure of α Cu 0.50IITiO(PO 4) can be described as a TiOPO 4 framework constituted by chains of tilted corner-sharing [TiO 6] octahedra running parallel to the c-axis and cross linked by phosphate [PO 4] tetrahedra, where one-half of octahedral cavities created are occupied by Cu atoms. Ti atoms are displaced from the center of octahedra units in alternating long (2.308 Å) and short (1.722 Å) Ti-O(1) bonds along chains. Such O(1) atoms not linked to P atoms justify the oxyphosphate formulation α Cu 0.50TiO(PO 4). The divalent cations Cu 2+ occupy a Jahn-Teller distorted octahedron sharing two faces with two [TiO 6] octahedra. EPR and optical measurements are in good agreement with structural data. The X-ray diffraction results are supported by Raman and infrared spectroscopy studies that confirmed the existence of the infinite chains -Ti-O-Ti-O-Ti-. α Cu 0.50TiO(PO 4) shows a Curie-Weiss paramagnetic behavior in the temperature range 4-80 K.

Hydrogen bonding in goldichite, KFe(SO4)2ṡ4H2O: structure refinement

NASA Astrophysics Data System (ADS)

Yang, Zhuming; Giester, Gerald

2018-02-01

The crystal structure of goldichite KFe(SO4)2ṡ4H2O was determined on a single crystal from the Baiyinchang copper deposit, Gansu, China. [ P121/ c1, a = 10.395(2), b = 10.475(2), c = 9.0875(18) Å, β = 101.65(3)°, V = 969.1(3) Å3, Z = 4]. All non-H atoms were refined with anisotropic displacement parameters and positions of H-atoms were determined by difference Fourier methods and refined from X-ray diffraction data. The crystal structure of goldichite consists of corrugated sheets parallel to the (100) plane by sharing corners between FeO6 octahedra and SO4 tetrahedra. The interstitial potassium atom exhibits a [KO7(H2O)2] nine-fold coordination, which shares edges to form a column parallel to the c-axis and to build a slab with the corrugated sheet. These slabs are linked in the [100] direction through a network of hydrogen bonds. Three types of hydrogen bonds involve links of slabs: Ow(3)-H(3B)···O(1), Ow(6)-H(6B)···O(11) and Ow(9)-H(9B)···O(11). The FTIR spectrum of goldichite shows a strong absorption between 3384 cm-1 and 3592 cm-1, which is in accordance with the O-H···O distances derived from structure data.

Structure and magnetic properties of mono- and bi-layer graphene films on ultraprecision figured 4H-SiC(0001) surfaces.

PubMed

Hattori, Azusa N; Okamoto, Takeshi; Sadakuni, Shun; Murata, Junji; Oi, Hideo; Arima, Kenta; Sano, Yasuhisa; Hattori, Ken; Daimon, Hiroshi; Endo, Katsuyoshi; Yamauchi, Kazuto

2011-04-01

Monolayer and bilayer graphene films with a few hundred nm domain size were grown on ultraprecision figured 4H-SiC(0001) on-axis and 8 degrees -off surfaces by annealing in ultra-high vacuum. Using X-ray photoelectron spectroscopy (XPS), atomic force microscopy, reflection high-energy electron diffraction, low-energy electron diffraction (LEED), Raman spectroscopy, and scanning tunneling microscopy, we investigated the structure, number of graphene layers, and chemical bonding of the graphene surfaces. Moreover, the magnetic property of the monolayer graphene was studied using in-situ surface magneto-optic Kerr effect at 40 K. LEED spots intensity distribution and XPS spectra for monolayer and bilayer graphene films could become an obvious and accurate fingerprint for the determination of graphene film thickness on SiC surface.

Quantum-Classical Connection for Hydrogen Atom-Like Systems

ERIC Educational Resources Information Center

Syam, Debapriyo; Roy, Arup

2011-01-01

The Bohr-Sommerfeld quantum theory specifies the rules of quantization for circular and elliptical orbits for a one-electron hydrogen atom-like system. This article illustrates how a formula connecting the principal quantum number "n" and the length of the major axis of an elliptical orbit may be arrived at starting from the quantum…

Classical And Quantum Rainbow Scattering From Surfaces

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

Winter, H.; Schueller, A.; Busch, M.

2011-06-01

The structure of clean and adsorbate covered surfaces as well as of ultrathin films can be investigated by grazing scattering of fast atoms. We present two recent experimental techniques which allow one to study the structure of ordered arrangements of surface atoms in detail. (1) Rainbow scattering under axial surface channeling conditions, and (2) fast atom diffraction. Our examples demonstrate the attractive features of grazing fast atom scattering as a powerful analytical tool in studies on the structure of surfaces. We will concentrate our discussion on the structure of ultrathin silica films on a Mo(112) surface and of adsorbed oxygenmore » atoms on a Fe(110) surface.« less

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

Patel, J. R.

We synthesized hexagonal-disc-shaped MgB{sub 2} single crystals under high-pressure conditions and analyzed the microstructure and pinning properties. The lattice constants and the Laue pattern of the crystals from X-ray micro-diffraction showed the crystal symmetry of MgB{sub 2}. A thorough crystallographic mapping within a single crystal showed that the edge and c-axis of hexagonal-disc shape exactly matched the (10-10) and the (0001) directions of the MgB{sub 2} phase. Thus, these well-shaped single crystals may be the best candidates for studying the direction dependences of the physical properties. The magnetization curve and the magnetic hysteresis for these single crystals showed the existencemore » of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.« less

The origin of the two-electron/four-centers C--C bond in pi-TCNE(2)2- dimers: electrostatic or dispersion?

PubMed

García-Yoldi, Iñigo; Mota, Fernando; Novoa, Juan J

2007-01-15

The structure and stability of the pi-TCNE(2)2- dimers in K2TCNE2 aggregates is revisited trying to find if the origin of their two-electron/four-centers C--C bond are the electrostatic K+-TCNE- interactions or the dispersion interactions between the anions. The study is done at the HF, B3LYP, CASSCF (2,2), and MCQDPT/CASSCF (2,2) levels using the 6-31+G(d) basis set. Our results show that the only minima of this aggregate that preserves the pi-TCNE(2)2- structure has the two K+ atoms placed in equatorial positions in between the two TCNE- planes. When the K+ atoms are placed along the D2h axis of the anions the structure is not a minimum. The main energetic component responsible for the stability of these aggregates comes from the cation-anion interactions. However, a proper accounting of the dispersion component (as done in the MCQDPT/CASSCF (2,2) calculations) is needed to make the closed-shell singlet more stable than the open-shell singlet. Thus, the bond results from the combination of the electrostatic and dispersion components, being the first the dominant one. The optimum geometry of the closed-shell singlet is very similar to the experimental one found in crystals. Copyright (c) 2006 Wiley Periodicals, Inc.

Neutron range spectrometer

DOEpatents

Manglos, Stephen H.

1989-06-06

A neutron range spectrometer and method for determining the neutron energy spectrum of a neutron emitting source are disclosed. Neutrons from the source are collimnated along a collimation axis and a position sensitive neutron counter is disposed in the path of the collimated neutron beam. The counter determines positions along the collimation axis of interactions between the neutrons in the neutron beam and a neutron-absorbing material in the counter. From the interaction positions, a computer analyzes the data and determines the neutron energy spectrum of the neutron beam. The counter is preferably shielded and a suitable neutron-absorbing material is He-3. The computer solves the following equation in the analysis: ##EQU1## where: N(x).DELTA.x=the number of neutron interactions measured between a position x and x+.DELTA.x, A.sub.i (E.sub.i).DELTA.E.sub.i =the number of incident neutrons with energy between E.sub.i and E.sub.i +.DELTA.E.sub.i, and C=C(E.sub.i)=N .sigma.(E.sub.i) where N=the number density of absorbing atoms in the position sensitive counter means and .sigma. (E.sub.i)=the average cross section of the absorbing interaction between E.sub.i and E.sub.i +.DELTA.E.sub.i.

SURFACE PHONONS IN THE ORDERED c(2 × 2) PHASE OF Pd ON Au(100)

NASA Astrophysics Data System (ADS)

Chadli, R.; Khater, A.; Tigrine, R.

2013-03-01

The vibrational properties of the Au(100)-c(2 × 2)-Pd ordered phase, which is a stable system in the temperature range of 500 K to 600 K, are presented. This surface alloy is formed by depositing Pd atoms onto the Au(100) surface, and annealing at higher temperatures. The equilibrium structural characteristics, phonon dispersions as well as the local density of phonon states are calculated using the matching theory associated with Green's function formalism evaluated in the harmonic approximation. New surface modes have been found on the ordered metallic surface alloy along the three directions of high symmetry /line{Γ X}, /line{XM}, and /line{MΓ }, in comparison with the clean surface Au(100). Three of them are observed above the bulk bands spectrum.

Self-cleaning and surface chemical reactions during hafnium dioxide atomic layer deposition on indium arsenide.

PubMed

Timm, Rainer; Head, Ashley R; Yngman, Sofie; Knutsson, Johan V; Hjort, Martin; McKibbin, Sarah R; Troian, Andrea; Persson, Olof; Urpelainen, Samuli; Knudsen, Jan; Schnadt, Joachim; Mikkelsen, Anders

2018-04-12

Atomic layer deposition (ALD) enables the ultrathin high-quality oxide layers that are central to all modern metal-oxide-semiconductor circuits. Crucial to achieving superior device performance are the chemical reactions during the first deposition cycle, which could ultimately result in atomic-scale perfection of the semiconductor-oxide interface. Here, we directly observe the chemical reactions at the surface during the first cycle of hafnium dioxide deposition on indium arsenide under realistic synthesis conditions using photoelectron spectroscopy. We find that the widely used ligand exchange model of the ALD process for the removal of native oxide on the semiconductor and the simultaneous formation of the first hafnium dioxide layer must be significantly revised. Our study provides substantial evidence that the efficiency of the self-cleaning process and the quality of the resulting semiconductor-oxide interface can be controlled by the molecular adsorption process of the ALD precursors, rather than the subsequent oxide formation.

Friction and surface chemistry of some ferrous-base metallic glasses

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1982-01-01

The friction properties of some ferrous-base metallic glasses were measured both in argon and in vacuum to a temperature of 350 C. The alloy surfaces were also analyzed with X-ray photoelectron spectroscopy to identify the compounds and elements present on the surface. The results of the investigation indicate that even when the surfaces of the amorphous alloys, or metallic glasses, are atomically clean, bulk contaminants such as boric oxide and silicon dioxide diffuse to the surfaces. Friction measurements in both argon and vacuum indicate that the alloys exhibit higher coefficients of friction in the crystalline state than they do in the amorphous state.

Structure and luminescence properties of Tb3+-doped Lu3Al5O12 films prepared by Pechini sol-gel method

NASA Astrophysics Data System (ADS)

Wang, Jian; Shen, Siqing; Xie, Jianjun; Shi, Ying; Ai, Fei

2011-02-01

Tb3+-doped Lu3Al5O12(hereinafter referred to as LuAG:Tb) films were successfully prepared by Pechini sol-gel process and spin-coating technique on carefully cleaned (111) silicon wafer. The microstructure and optical properties of the LuAG:Tb films were studied by X-ray diffraction (XRD), atomic force microscopy(AFM), as well as photoluminescence (PL) spectra. The XRD results showed that the precursor films started to crystallize at about 900°C. All as-calcined LuAG:Tb films showed the Tb3+ characteristic emission bands.

Structure and luminescence properties of Tb3+-doped Lu3Al5O12 films prepared by Pechini sol-gel method

NASA Astrophysics Data System (ADS)

Wang, Jian; Shen, Siqing; Xie, Jianjun; Shi, Ying; Ai, Fei

2010-10-01

Tb3+-doped Lu3Al5O12(hereinafter referred to as LuAG:Tb) films were successfully prepared by Pechini sol-gel process and spin-coating technique on carefully cleaned (111) silicon wafer. The microstructure and optical properties of the LuAG:Tb films were studied by X-ray diffraction (XRD), atomic force microscopy(AFM), as well as photoluminescence (PL) spectra. The XRD results showed that the precursor films started to crystallize at about 900°C. All as-calcined LuAG:Tb films showed the Tb3+ characteristic emission bands.

Crystal structures and hydrogen bonding in the anhydrous tryptaminium salts of the isomeric (2,4-di­chloro­phen­oxy)acetic and (3,5-di­chloro­phen­oxy)acetic acids

PubMed Central

Smith, Graham; Lynch, Daniel E.

2015-01-01

The anhydrous salts of 2-(1H-indol-3-yl)ethanamine (tryptamine) with isomeric (2,4-di­chloro­phen­oxy)acetic acid (2,4-D) and (3,5-di­chloro­phen­oxy)acetic (3,5-D), both C10H13N2 +·C8H5Cl2O3 − [(I) and (II), respectively], have been determined and their one-dimensional hydrogen-bonded polymeric structures are described. In the crystal of (I), the aminium H atoms are involved in three separate inter-species N—H⋯O hydrogen-bonding inter­actions, two with carboxyl­ate O-atom acceptors and the third in an asymmetric three-centre bidentate carboxyl­ate O,O′ chelate [graph set R 1 2(4)]. The indole H atom forms an N—H⋯Ocarboxyl­ate hydrogen bond, extending the chain structure along the b-axis direction. In (II), two of the three aminium H atoms are also involved in N—H⋯Ocarboxyl­ate hydrogen bonds similar to (I) but with the third, a three-centre asymmetric inter­action with carboxyl­ate and phen­oxy O atoms is found [graph set R 1 2(5)]. The chain polymeric extension is also along b. There are no π–π ring inter­actions in either of the structures. The aminium side-chain conformations differ significantly between the two structures, reflecting the conformational ambivalence of the tryptaminium cation, as found also in the benzoate salts. PMID:26090147

Structure of Li5AlS4 and comparison with other lithium-containing metal sulfides

NASA Astrophysics Data System (ADS)

Lim, Hanjin; Kim, Sung-Chul; Kim, Jaegyeom; Kim, Young-Il; Kim, Seung-Joo

2018-01-01

Lithium aluminum sulfide (Li5AlS4) was synthesized by solid state reaction, and its crystal structure was characterized by ab initio structure determination on the basis of powder neutron diffraction (ND) data. Li5AlS4 was found to have monoclinic unit cell (space group, P21/m) with the lattice parameters: a = 6.8583(4) Å, b = 7.8369(4) Å, c = 6.2488(4) Å, and β = 90.333(4)°. This structure is built from a hexagonal close-packed (hcp) arrangement of sulfur atoms with a stacking sequence of …ABAB…. The hcp sulfide lattice consists of two different double-sulfide layers alternately stacked along the c-axis. Between the first pair of sulfur layers all the tetrahedral interstices (T+ and T- sites) are filled with lithium and aluminum atoms. All octahedral interstices between the second pair of sulfur layers are occupied by the remaining lithium atoms. The structure of Li5AlS4 is compared with those of various lithium-containing metal sulfides like Li2FeS2, NaLiMS2 (M = Zn, Cd), Li4GeS4, LiM‧S2 (M‧ = Al, Ga, In) and γ-Li3PS4. Each sulfide represents a specific distribution of lithium atoms in the lattice depending on how the octahedral and tetrahedral interstitial sites are filled. The low ionic conductivity of Li5AlS4 (9.7 × 10-9 S cm-1 at 323 K) relative to other sulfides may be due to the highly-ordered distribution of the lithium atoms in the layered structure and the lack of adjacent void spaces that can be used for lithium ion hopping.

Comparative surface studies on wet and dry sacrificial thermal oxidation on silicon carbide

NASA Astrophysics Data System (ADS)

Koh, A.; Kestle, A.; Wright, C.; Wilks, S. P.; Mawby, P. A.; Bowen, W. R.

2001-04-01

A comparative study on the effect of wet and dry thermal oxidation on 4H-silicon carbide (SiC) and on sacrificial silicon (Si) thermal oxidation on 4H-SiC surface has been conducted using atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). The AFM images show the formation of 'nano-islands' of varying density on the SiC surface after the removal of thermal oxide using hydrofluoric (HF) acid etch. These nano-islands are resistant to HF acid and have been previously linked to residual carbon [1-3] resulting from the oxidation process. This paper presents the use of a sacrificial silicon oxidation (SSO) step as a form of surface preparation that gives a reproducible clean SiC surface. XPS results show a slight electrical shift in binding energy between the wet and dry thermal oxidation on the standard SiC surface, while the surface produced by the SSO technique shows a minimal shift.

Chloro-, methyl-, and (tetrahydroborato)tris((hexamethyldisilyl)amido)thorium(IV) and -uranium(IV). Crystal structure of (tetrahydroborato)tris((hexamethyldisilyl)amido)thorium(IV)

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

Turner, H.W.; Andersen, R.A.; Zalkin, A.

1979-05-01

Reaction of sodium (hexamethyldisilyl)amide with thorium tetrachloride or uranium tetrachloride yields chlorotris-((hexamethyldisilyl)amido)thorium(IV) or -uranium(IV), respectively. The chloroamides of thorium or uranium react with dimethylmagnesium or methyllithium yielding the methyl derivatives MeTh(N(SiMe/sub 3/)/sub 2/)/sub 3/ or MeU(N(SiMe/sub 3/)/sub 2/)/sub 3/, respectively. The chloro compounds yield BH/sub 4/M(N(SiMe/sub 3/)/sub 2/)/sub 3/ upon reaction with lithium tetrahydroborate, where M is thorium or uranium. Infrared spectra of the tetrahydroborate derivatives suggest that BH/sub 4/ is bonded in a tridentate fashion in both compounds, the metal atoms being six-coordinate. Single-crystal X-ray analysis of the thorium borohydride confirms the infrared result. The white BH/sub 4/Th(N(Si(CH/sub 3/))/submore » 2/)/sub 3/ crystals are rhombohedral with cell dimensions a/sub r/ = 11.137 A and ..cap alpha../sub r/ = 113.61/sup 0/; the triply primitive hexagonal cell has a/sub h/ = 18.640 (3) A c/sub h/ = 8.604 (1) A, V = 2489 A/sup 3/, Z = 3, and D/sub x/ = 1.40 g/cm/sup 3/, space group R3m. The structure was refined by full-matrix least squares to a conventional R factor of 0.031 for 1014 data. The Th atom is on a threefold axis 2.32 A from three nitrogen atoms and 2.61 A from the boron atom, a distance which represents a triple bridge bond between Th and B. The three (dimethylsilyl)amide ligands are disordered by a mirror plane parallel to the threefold axis. CH/sub 3/Th(N(Si(CH/sub 3/)/sub 3/)/sub 2/)/sub 3/ is isomorphous with BH/sub 4/Th(N(Si(CH/sub 3/)/sub 3/)/sub 2/)/sub 3/ with cell dimensions a/sub h/ = 18.68 (1) A and c/sub h/ = 8.537 (6) A. The diffraction data yielded integral'' = 12.16 +- 0.33 e for the imaginary scattering term for Th with Cu K..cap alpha.. radiation.« less

High performance diesel oxidation catalysts using ultra-low Pt loading on titania nanowire array integrated cordierite honeycombs

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

Hoang, Son; Lu, Xingxu; Tang, Wenxiang

High performance of an ultra-low Pt loading diesel oxidation catalyst can be achieved by using a combination of novel nano-array structured support, precise control of ultrafine active Pt particles, and an addition of H 2 as a promoter into the exhausts. Highly stable mesoporous rutile TiO 2 nano-array was uniformly grown on three-dimensional (3-D) cordierite honeycomb monoliths using a solvothermal synthesis. Atomic layer deposition was employed for precise dispersion of ultrafine Pt particles (0.95 ± 0.24 nm) on TiO 2 nano-array with a Pt loading of 1.1 g/ft 3. Despite low Pt loading, the Pt/TiO 2 nano-array catalyst shows impressivemore » low-temperature oxidation reactivity, with the conversion of CO and total hydrocarbon (THC) reaching 50% at 224 and 285 °C, respectively, in the clean diesel combustion (CDC) simulated exhaust conditions. The excellent activity is attributed to the unique nano-array structure that promotes gas-solid interaction and ultra-small Pt particle dispersion that increase surface Pt atoms. We also demonstrate that addition of more H 2 into the exhaust can lower light-off temperature for CO and THC by up to ~60 °C and ~30 °C, respectively.« less

High performance diesel oxidation catalysts using ultra-low Pt loading on titania nanowire array integrated cordierite honeycombs

DOE PAGES

Hoang, Son; Lu, Xingxu; Tang, Wenxiang; ...

2017-11-15

High performance of an ultra-low Pt loading diesel oxidation catalyst can be achieved by using a combination of novel nano-array structured support, precise control of ultrafine active Pt particles, and an addition of H 2 as a promoter into the exhausts. Highly stable mesoporous rutile TiO 2 nano-array was uniformly grown on three-dimensional (3-D) cordierite honeycomb monoliths using a solvothermal synthesis. Atomic layer deposition was employed for precise dispersion of ultrafine Pt particles (0.95 ± 0.24 nm) on TiO 2 nano-array with a Pt loading of 1.1 g/ft 3. Despite low Pt loading, the Pt/TiO 2 nano-array catalyst shows impressivemore » low-temperature oxidation reactivity, with the conversion of CO and total hydrocarbon (THC) reaching 50% at 224 and 285 °C, respectively, in the clean diesel combustion (CDC) simulated exhaust conditions. The excellent activity is attributed to the unique nano-array structure that promotes gas-solid interaction and ultra-small Pt particle dispersion that increase surface Pt atoms. We also demonstrate that addition of more H 2 into the exhaust can lower light-off temperature for CO and THC by up to ~60 °C and ~30 °C, respectively.« less

First-principles study of amorphous carbon: a promising candidate for Na-ion batteries

NASA Astrophysics Data System (ADS)

Kotsis, Konstantinos; Legrain, Fleur; Manzhos, Sergei

2015-03-01

The perspective of a widespread use of clean but intermittent sources of electricity (wind and solar) as well as that of hybrid electric vehicles calls for alternatives to Li-ion batteries as Li resources are limited. Na being abundant, cheap, and a relatively light and small atom, Na-ion batteries have attracted a lot of interest the past few years. However, while most of the Na-ion batteries studies focus on the positive electrode, the negative electrode remains little investigated and an efficient anode providing all a good capacity, a high cycle life, and a descent rate of charge/discharge, is still not available. The efficient electrode materials for Li, in particular diamond Si and graphite C, have been shown to not allow the intercalation of Na [1, 2]. Computational studies report positive intercalation energies [3, 4] and therefore suggest that the insertion of Na into the crystalline framework (C and Si) is thermodynamically not favored: Na atoms prefer to gather into Na clusters rather than to intercalate into the crystalline phase. Amorphization of Si was found to be a valid strategy to improve the interaction between Si and Na [3]. We investigate here the effects of amorphization of C on its storage properties vis-à-vis Na (as well as Li for reference).

Refined tip preparation by electrochemical etching and ultrahigh vacuum treatment to obtain atomically sharp tips for scanning tunneling microscope and atomic force microscope.

PubMed

Hagedorn, Till; El Ouali, Mehdi; Paul, William; Oliver, David; Miyahara, Yoichi; Grütter, Peter

2011-11-01

A modification of the common electrochemical etching setup is presented. The described method reproducibly yields sharp tungsten tips for usage in the scanning tunneling microscope and tuning fork atomic force microscope. In situ treatment under ultrahigh vacuum (p ≤10(-10) mbar) conditions for cleaning and fine sharpening with minimal blunting is described. The structure of the microscopic apex of these tips is atomically resolved with field ion microscopy and cross checked with field emission. © 2011 American Institute of Physics

X-ray-diffraction study of in-plane and interlayer correlations in layered compounds AgxTiS2

NASA Astrophysics Data System (ADS)

Kuroiwa, Yoshihiro; Ohshima, Ken-Ichi; Watanabe, Yousuke

1990-12-01

X-ray measurements have been performed on the development of in-plane and interplanar correlations of intercalated Ag atoms in stage-2 and -1 AgxTiS2 single crystals. The abrupt change of the c-axis parameter for stage-2 Ag0.15TiS2 at around 250 K, due to the structural transformation of the stacking sequence, was observed, although the a-axis parameter changes continuously. Rodlike diffuse scattering parallel to c* at 1/31/3.0, 2/32/3.0, and their equivalent positions is observed for stage-2 Ag0.15TiS2 above 250 K and shows the two-dimensional (2D) feature of the disordered state. Such a diffuse rod is modulated below 250 K, with maxima appearing at every half-integer. This reveals an enhancement of the three-dimensional nature and a stacking sequence αβαβ... . By analyzing rodlike diffuse scattering at 350, 300, 280, and 250 K for stage-2 Ag0.15TiS2, the 2D short-range-order parameters were determined. By comparing the 2D short-range-order parameters with the 2D Ornstein-Zernike correlation function, it was obtained that the correlation length varies from 4.1+/-0.6 Å at 350 K to 37.1+/-1.6 Å at 250 K. These results can be interpreted with the use of the Daumas-Hérold island model. On the other hand, for stage-1 AgxTiS2, the modulation of the diffuse rod parallel to the c* axis at 1/31/3.0, 2/32/3.0, and their equivalent positions was observed at room temperature, which shows the 3D nature.

Two halide-containing cesium manganese vanadates: synthesis, characterization, and magnetic properties

DOE PAGES

Smith Pellizzeri, Tiffany M.; McGuire, Michael A.; McMillen, Colin D.; ...

2018-01-24

In this study, two new halide-containing cesium manganese vanadates have been synthesized by a high-temperature (580 °C) hydrothermal synthetic method from aqueous brine solutions. One compound, Cs 3Mn(VO 3) 4Cl, (1) was prepared using a mixed cesium hydroxide/chloride mineralizer, and crystallizes in the polar noncentrosymmetric space group Cmm2, with a = 16.7820(8) Å, b = 8.4765(4) Å, c = 5.7867(3) Å. This structure is built from sinusoidal zig-zag (VO 3) n chains that run along the b-axis and are coordinated to Mn 2+ containing (MnO 4Cl) square-pyramidal units that are linked together to form layers. The cesium cations reside betweenmore » the layers, but also coordinate to the chloride ion, forming a cesium chloride chain that also propagates along the b-axis. The other compound, Cs 2Mn(VO 3) 3F, (2) crystallizes in space group Pbca with a = 7.4286(2) Å, b = 15.0175(5) Å, c = 19.6957(7) Å, and was prepared using a cesium fluoride mineralizer. The structure is comprised of corner sharing octahedral Mn 2+ chains, with trans fluoride ligands acting as bridging units, whose ends are capped by (VO 3) n vanadate chains to form slabs. The cesium atoms reside between the manganese vanadate layers, and also play an integral part in the structure, forming a cesium fluoride chain that runs along the b-axis. Both compounds were characterized by single-crystal X-ray diffraction, powder X-ray diffraction, and single-crystal Raman spectroscopy. Additionally, the magnetic properties of 2 were investigated. Lastly, above 50 K, it displays behavior typical of a low dimensional system with antiferromagnetic interactions, as to be expected for linear chains of manganese(II) within the crystal structure.« less

Plasma surface cleaning in a microwave plasma source

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

Tsai, C.C.; Nelson, W.D.; Haselton, H.H.

1994-03-01

A microwave electron cyclotron resonance (ECR) plasma source has been operated to produce reactive plasmas of oxygen and its mixture with argon. Aluminum samples (0.95 cm by 1.9 cm) were coated with thin films (<20 {mu}m in thickness) of Shell Vitrea oil and cleaned by using such reactive plasmas. The plasma cleaning was done in discharge conditions of microwave power up to 1300 W, radio frequency power up to 200 W, biased potential up to 400 V, gas pressures up to 5 mtorr, and operating time up to 35 min. The surface texture of the postcleaned samples has been examinedmore » visually. Mass loss of the samples after plasma cleaning was measured to estimate cleaning rates. Measured clean rates of low-pressure (0.5-mtorr) argon/oxygen plasmas were as high as 2.7 {mu}m/min. X-ray photoelectron spectroscopy (XPS) was used to determine cleanliness of the sample surfaces after plasma cleaning. The XPS study on polished samples confirmed the effectiveness of plasma cleaning in achieving atomic level of surface cleanliness. In this technical memorandum plasma properties, cleaning phenomena, and significant results are reported and discussed.« less

K0.78Na0.22MoO2AsO4

PubMed Central

Jouini, Raja; Bouzidi, Chahira; Zid, Mohamed Faouzi; Driss, Ahmed

2013-01-01

The title compound, potassium sodium dioxidomolybden­um(VI) arsenate, K0.78Na0.22MoO2AsO4, was synthesized by a solid-state reaction route. The structure is built up from corner-sharing MoO6 octa­hedra and AsO4 tetra­hedra, creating infinite [MoAsO8]∞ chains running along the b-axis direction. As, Mo and all but one O atom are on special positions (4c) with m symmetry and K (occupancy 0.78) is on a position (4a) of -1 in the tunnels. The possible motion of the alkali cations has been investigated by means of the bond-valance sum (BVS) model. The simulation shows that the Na+ motion appears to be easier mainly along the b-axis direction. Structural relationships between the different compounds of the AMoO2AsO4 (A = Ag, Li, Na, K, Rb) series and MXO8 (M = V; X = P, As) chains are discussed. PMID:24109253

Synthesis and structure determination of Sm{sub 3}NbSe{sub 3}O{sub 4}

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

Meerschaut, A.; Boyer, C.; Lafond, A.

1998-04-01

Sm{sub 3}NbSe{sub 3}O{sub 4} has been synthesized and its structure determined. The following crystal data were obtained: M{sub r} = 844.84 g{center_dot}mol{sup {minus}1}, orthorhombic, Pnma, a = 6.8943(4) {angstrom}, b = 7.7529(7) {angstrom}, c = 14.7644(12) {angstrom}, V = 789.2(1) {angstrom}{sup 3}, Z = 4, D{sub x} = 7.111 g{center_dot}cm{sup {minus}3}, MoK{alpha}, {lambda} = 0.71073 {angstrom}, {mu} = 372 cm{sup {minus}1}, F(000) = 1444, T = 295 K, R = 0.035 for 1466 unique reflections with F{sub o} > 4{sigma}(F{sub o}), 62 variables, GoF = 0.818. The structure of Sm{sub 3}NbSe{sub 3}O{sub 4} was determined by single-crystal X-ray diffraction. Twomore » distinct types of polyhedra can be distinguished: a very distorted one with eight surrounding atoms (four O and four Se atoms) around Sm1 and Nb, and a bicapped trigonal prismatic one around Sm2. The crystal structure of this new compound can be described on the basis of corrugated planes perpendicular to the c axis. These planes are built up from edge-sharing trigonal prismatic polyhedra (Sm2); connection between successive planes is achieved through the distorted polyhedra which surround atoms Sm1 and Nb.« less

Dynamics of trapped atoms around an optical nanofiber probed through polarimetry.

PubMed

Solano, Pablo; Fatemi, Fredrik K; Orozco, Luis A; Rolston, S L

2017-06-15

The evanescent field outside an optical nanofiber (ONF) can create optical traps for neutral atoms. We present a non-destructive method to characterize such trapping potentials. An off-resonance linearly polarized probe beam that propagates through the ONF experiences a slow axis of polarization produced by trapped atoms on opposite sides along the ONF. The transverse atomic motion is imprinted onto the probe polarization through the changing atomic index of refraction. By applying a transient impulse, we measure a time-dependent polarization rotation of the probe beam that provides both a rapid and non-destructive measurement of the optical trapping frequencies.

Simulation study of MEMS piezoelectric vibration energy harvester based on c-axis tilted AlN thin film for performance improvement

NASA Astrophysics Data System (ADS)

Kong, Lingfeng; Zhang, Jinhui; Wang, Huiyuan; Ma, Shenglin; Li, Fang; Wang, Qing-Ming; Qin, Lifeng

2016-12-01

In this paper, a MEMS piezoelectric cantilevered vibration energy harvester based on c-axis tilted AlN thin film is investigated. Based on basic piezoelectric equations and static analysis of cantilever beam, the equations for generated energy (E) and open circuit voltage (Vo) were derived, and simulations were carried out to study the effects of geometry parameters and c-axis tilted angle. Results show that E and Vo of energy harvesters are greatly dependent on c-axis tilted angle and geometry parameters, while the coupling between c-axis tilted angle and geometry parameters is not strong. For a given structure size, E and Vo can be almost simultaneously improved by controlling c-axis tilted angle; compared with the case of normal c-axis angle, E with optimal c-axis tilted angle can be amplified by more than 3 times, and the Vo is amplified by about 2 times. E or Vo could be further improved by geometry parameters, while there is trade-off between them. These results can be used for the design and application of piezoelectric cantilevered vibration energy harvester.

IV INTERNATIONAL CONFERENCE ON ATOM AND MOLECULAR PULSED LASERS (AMPL'99): Surface oxide removal by a XeCl laser for decontamination

NASA Astrophysics Data System (ADS)

Sentis, M. L.; Delaporte, Ph; Marine, W.; Uteza, O.

2000-06-01

The laser ablation performed with an automated excimer XeCl laser unit is used for large surface cleaning. The study focuses on metal surfaces that are oxidised and are representative of contaminated surfaces with radionuclides in a context of nuclear power plant maintenance. The unit contains an XeCl laser, the beam delivery system, the particle collection cell, and the system for real-time control of cleaning processes. The interaction of laser radiation with a surface is considered, in particular, the surface damage caused by cleaning radiation. The beam delivery system consists of an optical fibre bundle of 5 m long and allows delivering 150 W at 308 nm for laser surface cleaning. The cleaning process is controlled by analysing in real time the plasma electric field evolution. The system permits the cleaning of 2 to 6 m2 h-1 of oxides with only slight substrate modifications.

4-{2-[2-(4-Formyl-phen-oxy)eth-oxy]eth-oxy}benzaldehyde.

PubMed

Ma, Zhen; Cao, Yiqun

2011-06-01

The title compound, C(18)H(18)O(5), was obtained by the reaction of 4-hy-droxy-benzaldehyde with bis-(2,2-dichloro-eth-yl) ether in dimethyl-formamide. In the crystal, the mol-ecule lies on a twofold rotation axis that passes through the central O atom of the aliphatic chain, thus leading to one half-mol-ecule being present per asymmetric unit. The carbonyl, aryl and O-CH(2)-CH(2) groups are almost coplanar, with an r.m.s. deviation of 0.030 Å. The aromatic rings are approximately perpendicular to each other, forming a dihedral angle of 78.31 sh;H⋯O hydrogen bonds and C-H⋯π inter-actions help to consolidate the three-dimensional network.

1,1′-Bis[bis­(4-meth­oxy­phen­yl)phosphan­yl]ferrocene

PubMed Central

Ren, Xinfeng; Wang, Le; Li, Ya

2012-01-01

In the crystal structure of the title substituted ferrocene complex, [Fe(C19H18O2P)2], the FeII atom lies on a twofold rotation axis, giving an eclipsed cyclo­penta­dienyl conformation with a ring centroid separation of 3.292 (7) Å and an Fe—C bond-length range of 2.0239 (15)–2.0521 (15) Å. In the ligand, the cyclo­penta­dienyl ring forms dihedral angles of 60.36 (6) and 82.93 (6)° with the two benzene rings of the diphenyl­phosphine group, while the dihedral angle between the benzene rings is 67.4 (5)°. PMID:22807756

Crystal structure of 5,15-bis-(4-methyl-phen-yl)-10,20-bis-(4-nitro-phen-yl)porphyrin nitro-benzene disolvate.

PubMed

Baptayev, Bakhytzhan; Adilov, Salimgerey

2018-01-01

The whole mol-ecule of the title porphyrin, C 46 H 32 N 6 O 4 ·2C 6 H 5 NO 2 , which crystallized as a nitro-benzene disolvate, is generated by inversion symmetry. The porphyrin macrocycle is almost planar, the maximum deviation from the mean plane of the non-hydrogen atoms is 0.097 (2) Å. The aryl rings at the meso positions are inclined to this mean plane by 74.84 (6)° for the nitro-phenyl rings and 73.37 (7)° for the tolyl rings. In the crystal, the porphyrin mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [100]. The solvent mol-ecules are also linked by C-H⋯O hydrogen bonds, forming chains along [100]. Inter-digitation of the p -tolyl groups along the c axis creates rectangular channels in which the solvent mol-ecules are located.

The 2:2 complex of pyridine betaine with squaric acid studied by X-ray diffraction, FTIR, NMR and DTG methods

NASA Astrophysics Data System (ADS)

Dega-Szafran, Z.; Dutkiewicz, G.; Kosturkiewicz, Z.

2012-12-01

The 2:2 ionic crystals of pyridine betaine (PyB) with squaric acid (H2SQ) belong to monoclinic space group C2/c. Supramolecular structure of the crystals investigated is formed by the loss of one proton from every two squaric acid molecules. Pyridine betaines form a homoconjugated cation, [(PyB)2H]+, through a short, symmetric COO⋯H⋯OOC hydrogen bond of 2.463(2) Å. The hydrogen squarate anions are linked into a homoconjugated anion, [(HSQ)2H]-, by a short symmetric, non-linear O⋯H⋯O hydrogen bond of 2.453(1) Å, with the H-atom located on the twofold axis. The bis(hydrogen squarate)hydrogen anions are linked into a centrosymmetric cyclic dimer by two identical asymmetric Osbnd H⋯O hydrogen bonds of 2.536(2) Å. The (PyB)2H cation and cyclic dimer of hydrogen squarate anions are placed around two different systems of inversion centers in the unit cell. The FTIR spectrum is consistent with the X-ray results. The 13C chemical shift of the Cdbnd O atom confirms the presence of the hydrogen squarate anion in the complex studied. The complex decomposed in three thermal stages.

Hardware cleanliness methodology and certification

NASA Technical Reports Server (NTRS)

Harvey, Gale A.; Lash, Thomas J.; Rawls, J. Richard

1995-01-01

Inadequacy of mass loss cleanliness criteria for selection of materials for contamination sensitive uses, and processing of flight hardware for contamination sensitive instruments is discussed. Materials selection for flight hardware is usually based on mass loss (ASTM E-595). However, flight hardware cleanliness (MIL 1246A) is a surface cleanliness assessment. It is possible for materials (e.g. Sil-Pad 2000) to pass ASTM E-595 and fail MIL 1246A class A by orders of magnitude. Conversely, it is possible for small amounts of nonconforming material (Huma-Seal conformal coating) to not present significant cleanliness problems to an optical flight instrument. Effective cleaning (precleaning, precision cleaning, and ultra cleaning) and cleanliness verification are essential for contamination sensitive flight instruments. Polish cleaning of hardware, e.g. vacuum baking for vacuum applications, and storage of clean hardware, e.g. laser optics, is discussed. Silicone materials present special concerns for use in space because of the rapid conversion of the outgassed residues to glass by solar ultraviolet radiation and/or atomic oxygen. Non ozone depleting solvent cleaning and institutional support for cleaning and certification are also discussed.

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

Ovchinnikova, E. N.; Rogalev, A.; Wilhelm, F.

The local electronic structure of copper ions in a copper metaborate CuB{sub 2}O{sub 4} crystal is studied on the ESRF synchrotron using X-ray absorption polarization-dependent spectroscopy. The X-ray natural circular dichroism near the K absorption edge of copper is measured in the direction that is perpendicular to crystal axis c. The data obtained indicate the presence of hybridized p–d electronic states of copper. Theoretical calculations are used to separate the contributions of the two crystallographically nonequivalent positions of copper atoms in the unit cell of CuB{sub 2}O{sub 4} to the absorption and X-ray circular dichroism spectra of the crystal.

7 CFR 58.146 - Cleaning and sanitizing treatment.

Code of Federal Regulations, 2010 CFR

2010-01-01

... impervious corrosion-resistant material. (2) C.I.P. cleaning or mechanical cleaning systems shall be used... Milk Products Plants. Because of the possibilities of corrosion, the recommendations of the cleaning... adjustment and condition of mechanical parts. (c) Milk transport tanks. A covered or enclosed wash dock and...

Study of axial double layer in helicon plasma by optical emission spectroscopy and simple probe

NASA Astrophysics Data System (ADS)

Gao, ZHAO; Wanying, ZHU; Huihui, WANG; Qiang, CHEN; Chang, TAN; Jiting, OUYANG

2018-07-01

In this work we used a passive measurement method based on a high-impedance electrostatic probe and an optical emission spectroscope (OES) to investigate the characteristics of the double layer (DL) in an argon helicon plasma. The DL can be confirmed by a rapid change in the plasma potential along the axis. The axial potential variation of the passive measurement shows that the DL forms near a region of strong magnetic field gradient when the plasma is operated in wave-coupled mode, and the DL strength increases at higher powers in this experiment. The emission intensity of the argon atom line, which is strongly dependent on the metastable atom concentration, shows a similar spatial distribution to the plasma potential along the axis. The emission intensity of the argon atom line and the argon ion line in the DL suggests the existence of an energetic electron population upstream of the DL. The electron density upstream is much higher than that downstream, which is mainly caused by these energetic electrons.

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

DOE PAGES

Ophus, Colin; Rasool, Haider I.; Linck, Martin; ...

2016-11-30

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

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

Ophus, Colin; Rasool, Haider I.; Linck, Martin

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Coexistence of optically active radial and axial CdTe insertions in single ZnTe nanowire.

PubMed

Wojnar, P; Płachta, J; Zaleszczyk, W; Kret, S; Sanchez, Ana M; Rudniewski, R; Raczkowska, K; Szymura, M; Karczewski, G; Baczewski, L T; Pietruczik, A; Wojtowicz, T; Kossut, J

2016-03-14

We report on the growth, cathodoluminescence and micro-photoluminescence of individual radial and axial CdTe insertions in ZnTe nanowires. In particular, the cathodoluminescence technique is used to determine the position of each emitting object inside the nanowire. It is demonstrated that depending on the CdTe deposition temperature, one can obtain an emission either from axial CdTe insertions only, or from both, radial and axial heterostructures, simultaneously. At 350 °C CdTe grows only axially, whereas at 310 °C and 290 °C, there is also significant deposition on the nanowire sidewalls resulting in radial core/shell heterostructures. The presence of Cd atoms on the sidewalls is confirmed by energy dispersive X-ray spectroscopy. Micro-photoluminescence study reveals a strong linear polarization of the emission from both types of heterostructures in the direction along the nanowire axis.

Single-crystal study of the charge density wave metal LuNiC2

NASA Astrophysics Data System (ADS)

Steiner, S.; Michor, H.; Sologub, O.; Hinterleitner, B.; Höfenstock, F.; Waas, M.; Bauer, E.; Stöger, B.; Babizhetskyy, V.; Levytskyy, V.; Kotur, B.

2018-05-01

We report on single-crystal growth, single-crystal x-ray diffraction, physical properties, and density functional theory (DFT) electronic structure as well as Fermi surface calculations for two ternary carbides, LuCoC2 and LuNiC2. Electrical resistivity measurements reveal for LuNiC2 a charge density wave (CDW) transition at TCDW≃450 K and, for T >TCDW , a significant anisotropy of the electrical resistivity, which is lowest along the orthorhombic a axis. The analysis of x-ray superstructure reflections suggest a commensurate CDW state with a Peierls-type distortion of the Ni atom periodicity along the orthorhombic a axis. DFT calculations based on the CDW modulated monoclinic structure model of LuNiC2 as compared to results of the orthorhombic parent type reveal the formation of a partial CDW gap at the Fermi level which reduces the electronic density of states from N (EF)=1.03 states/eV f.u. without CDW to N (EF)=0.46 states/eV f.u. in the CDW state. The corresponding bare DFT Sommerfeld value of the latter, γDFTCDW=0.90 mJ/mol K2, reaches reasonable agreement with the experimental value γ =0.83 (5 ) mJ/mol K2 of LuNiC2. LuCoC2 displays a simple metallic behavior with neither CDW ordering nor superconductivity above 0.4 K. Its experimental Sommerfeld coefficient, γ =5.9 (1) mJ/mol K2, is in realistic correspondence with the calculated, bare Sommerfeld coefficient, γDFT=3.82 mJ/mol K2, of orthorhombic LuCoC2.

Entropic Comparison of Atomic-Resolution Electron Tomography of Crystals and Amorphous Materials.

PubMed

Collins, S M; Leary, R K; Midgley, P A; Tovey, R; Benning, M; Schönlieb, C-B; Rez, P; Treacy, M M J

2017-10-20

Electron tomography bears promise for widespread determination of the three-dimensional arrangement of atoms in solids. However, it remains unclear whether methods successful for crystals are optimal for amorphous solids. Here, we explore the relative difficulty encountered in atomic-resolution tomography of crystalline and amorphous nanoparticles. We define an informational entropy to reveal the inherent importance of low-entropy zone-axis projections in the reconstruction of crystals. In turn, we propose considerations for optimal sampling for tomography of ordered and disordered materials.

Performing Particle Image Velocimetry in a Supersonic Wind Tunnel Using Carbon Dioxide as the Seed Material

DTIC Science & Technology

2007-06-01

generated by injecting liquid carbon dioxide (CO2) directly into an open-circuit blowdown Mach 2.9 supersonic wind tunnel. Rapid atomization and...Generic liquid injection atomization plume. .................................................. 51 Figure 13: Structures present during supersonic ...seed material in a supersonic wind tunnel for PIV primarily because of its self- cleaning attribute. Carbon dioxide is non-corrosive, non-flammable

Atomic-scale imaging of DNA using scanning tunnelling microscopy.

PubMed

Driscoll, R J; Youngquist, M G; Baldeschwieler, J D

1990-07-19

The scanning tunnelling microscope (STM) has been used to visualize DNA under water, under oil and in air. Images of single-stranded DNA have shown that submolecular resolution is possible. Here we describe atomic-resolution imaging of duplex DNA. Topographic STM images of uncoated duplex DNA on a graphite substrate obtained in ultra-high vacuum are presented that show double-helical structure, base pairs, and atomic-scale substructure. Experimental STM profiles show excellent correlation with atomic contours of the van der Waals surface of A-form DNA derived from X-ray crystallography. A comparison of variations in the barrier to quantum mechanical tunnelling (barrier-height) with atomic-scale topography shows correlation over the phosphate-sugar backbone but anticorrelation over the base pairs. This relationship may be due to the different chemical characteristics of parts of the molecule. Further investigation of this phenomenon should lead to a better understanding of the physics of imaging adsorbates with the STM and may prove useful in sequencing DNA. The improved resolution compared with previously published STM images of DNA may be attributable to ultra-high vacuum, high data-pixel density, slow scan rate, a fortuitously clean and sharp tip and/or a relatively dilute and extremely clean sample solution. This work demonstrates the potential of the STM for characterization of large biomolecular structures, but additional development will be required to make such high resolution imaging of DNA and other large molecules routine.

Synthesis, characterization, crystal structure and antimicrobial studies of a novel Cu(II) complex based on itaconic acid and nicotinamide

NASA Astrophysics Data System (ADS)

Tella, Adedibu C.; Owalude, Samson O.; Ajibade, Peter A.; Simon, Nzikahyel; Olatunji, Sunday J.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago

2016-12-01

A novel complex was synthesized from Cu(II), nicotinamide and itaconic acid and is formulated as [Cu(C5H4O4)2(C6H6N2O)2(H2O)2·2(H2O)] (1). The compound was characterized by elemental analysis, FTIR spectroscopy, UV-Vis and single crystal X-ray diffraction. The complex crystallizes in the triclinic P-1 space group, with a = 7.5111(2) Å, b = 9.8529(3) Å, c = 10.5118(4) Å, α = 116.244(3)°, β = 90.291(3)°, γ = 103.335(3)°, V = 673.81(4) Å3, Z = 1.The octahedral geometry around the copper(II) ion is of the form CuN2O4 consisting of two molecules of nicotinamide acting as monodentate ligand through the nitrogen atoms, two molecules itaconate ligand and two coordinated water molecules each coordinating through the oxygen atoms. The structure of 1 showed infinite chains build up linking the molecules together via strong Osbnd H⋯O and Nsbnd H⋯O intermolecular hydrogen bonds generating a two dimensional network sheet along c axis. The antimicrobial study of the synthesized complex 1 was investigated and showed higher antibacterial activity against all the organisms comparing with Copper(II) nicotinamide 2 and Copper(II) itaconate 3.

Parallel Low-Loss Measurement of Multiple Atomic Qubits

NASA Astrophysics Data System (ADS)

Kwon, Minho; Ebert, Matthew F.; Walker, Thad G.; Saffman, M.

2017-11-01

We demonstrate low-loss measurement of the hyperfine ground state of rubidium atoms by state dependent fluorescence detection in a dipole trap array of five sites. The presence of atoms and their internal states are minimally altered by utilizing circularly polarized probe light and a strictly controlled quantization axis. We achieve mean state detection fidelity of 97% without correcting for imperfect state preparation or background losses, and 98.7% when corrected. After state detection and correction for background losses, the probability of atom loss due to the state measurement is <2 % and the initial hyperfine state is preserved with >98 % probability.

78 FR 1251 - Notice of Lodging of Proposed Consent Decree Under the Clean Air Act, the Clean Water Act and the...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-08

... DEPARTMENT OF JUSTICE Notice of Lodging of Proposed Consent Decree Under the Clean Air Act, the Clean Water Act and the Resource Conservation and Recovery Act On December 31, 2012, the Department of....C. 7401 et seq.; the Clean Water Act, 33 U.S.C. 1301 et seq.; and the Resource Conservation and...

Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS

PubMed Central

2011-01-01

We describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the molecular motor F1-ATP synthase demonstrates the advantages of the flexible axis approach over the established fixed axis rotation technique. PMID:21566696

Passivation of InSb surface for manufacturing infrared devices

NASA Astrophysics Data System (ADS)

Simchi, H.; Sareminia, Gh.; Shafiekhani, A.; Valizadeh, Gh.

2008-01-01

We studied the reduction of active surface states at the InSb/insulator interface by the reduction of hysteresis in C- V plots and by the performance of InSb diodes operated in photovoltaic mode. The InSb wafers were cleaned with CP4A etchant (HNO 3:CH 3COOH:HF:H 2O at 2:1:1:10). Then layers of 0.4 μm SiO 2, 0.4 μm Si 3N 4 and 0.5 μm Si 3N 4/SiO 2 were deposited on the cleaned surfaced by plasma enhanced chemical vapor deposition (PECVD). After measuring the surface morphology by atomic force microscopy (AFM) the atomic percentage of each element in each compound (e.g. Si and O 2 in SiO 2 layer) was studied by energy-dispersive X-ray spectroscopy (EDX). By using photoemission spectroscopy (XPS), we showed that the SiO 2, Si 3N 4 and Si 3N 4/SiO 2 layers include Sb and/or SbO x and the Sb In antisite during deposition occurred and for this reason their etch rates differ from pure SiO 2, Si 3N 4 and Si 3N 4/SiO 2 layers. Then the gold metal was deposited on the samples and capacitance voltage measurement was made on the MIS samples. The results showed hysteresis free curves if the surface has been cleaned correctly. Finally by depositing the 0.4 μm SiO 2, 0.4 μm Si 3N 4 and 0.5 μm Si 3N 4/SiO 2 on diode structure of InSb, the performance of diode in this case was compared with the anodic oxidation method. The results showed the performance of device is better than for the anodic oxidation method.

cis-Bis(2,2'-bipyridine-κ(2)N,N')bis-(pyridin-4-amine-κN(1))ruthenium(II) bis-(hexa-fluoridophosphate) acetonitrile monosolvate.

PubMed

Camilo, Mariana R; Martins, Felipe T; Malta, Valéria R S; Ellena, Javier; Carlos, Rose M

2013-02-01

In the title complex, [Ru(C(10)H(8)N(2))(2)(C(5)H(6)N(2))(2)](PF(6))(2)·CH(3)CN, the Ru(II) atom is bonded to two α-diimine ligands, viz. 2,2'-bipyridine, in a cis configuration and to two 4-amino-pyridine (4Apy) ligands in the expected distorted octa-hedral configuration. The compound is isostructural with [Ru(C(10)H(8)N(2))(2)(C(5)H(6)N(2))(2)](ClO(4))(2)·CH(3)CN [Duan et al. (1999 ▶). J. Coord. Chem.46, 301-312] and both structures are stabilized by classical hydrogen bonds between 4Apy ligands as donors and counter-ions and acetonitrile solvent mol-ecules as acceptors. Indeed, N-H⋯F inter-actions give rise to an inter-molecularly locked assembly of two centrosymmetric complex mol-ecules and two PF(6) (-) counter-ions, which can be considered as the building units of both crystal architectures. The building blocks are connected to one another through hydrogen bonds between 4Apy and the connecting pieces made up of two centrosymmetric motifs with PF(6) (-) ions and acetonitrile mol-ecules, giving rise to ribbons running parallel to [011]. 2(1)-Screw-axis-related complex mol-ecules and PF(6) (-) counter-ions alternate in helical chains formed along the a axis by means of these contacts.

Pilot-scale continuous ultrasonic cleaning equipment reduces Listeria monocytogenes levels on conveyor belts.

PubMed

Tolvanen, Riina; Lundén, Janne; Hörman, Ari; Korkeala, Hannu

2009-02-01

Ultrasonic cleaning of a conveyor belt was studied by building a pilot-scale conveyor with an ultrasonic cleaning bath. A piece of the stainless steel conveyor belt was contaminated with meat-based soil and Listeria monocytogenes strains (V1, V3, and B9) and incubated for 72 h to allow bacteria to attach to the conveyor belt surfaces. The effect of ultrasound with a potassium hydroxide-based cleaning detergent was determined by using the cleaning bath at 45 and 50 degrees C for 30 s with and without ultrasound. The detachment of L. monocytogenes from the conveyor belt caused by the ultrasonic treatment was significantly greater at 45 degrees C (independent samples t test, P < 0.001) and at 50 degrees C (independent samples t test, P = 0.04) than without ultrasound. Ultrasonic cleaning efficiency was tested with different cleaning durations (10, 15, 20, and 30 s) and temperatures (30, 45, and 50 degrees C). The differences in the log reduction between cleaning treatments were analyzed by analysis of variance with Tamhane's T2 posthoc test using SPSS (Chicago, IL). The lengthening of the treatment time from 10 to 30 s did not significantly increase the detachment of L. monocytogenes (ANOVA 0.633). At 30 degrees C and at the longest time tested (30 s), the treatment reduced L. monocytogenes counts by only 2.68 log units. However, an increase in temperature from 30 to 50 degrees C improved the effect of the ultrasonic treatment significantly (P < 0.01). Ultrasonic cleaning for 10 s at 50 degrees C reduced L. monocytogenes counts by more than 5 log units. These results indicate that ultrasonic cleaning of a conveyor belt is effective even with short treatment times.

Segmented lasing tube for high temperature laser assembly

DOEpatents

Sawicki, Richard H.; Alger, Terry W.; Finucane, Raymond G.; Hall, Jerome P.

1996-01-01

A high temperature laser assembly capable of withstanding operating temperatures in excess of 1500.degree. C. is described comprising a segmented cylindrical ceramic lasing tube having a plurality of cylindrical ceramic lasing tube segments of the same inner and outer diameters non-rigidly joined together in axial alignment; insulation of uniform thickness surround the walls of the ceramic lasing tube; a ceramic casing, preferably of quartz, surrounding the insulation; and a fluid cooled metal jacket surrounds the ceramic casing. In a preferred embodiment, the inner surface of each of the ceramic lasing tube segments are provided with a pair of oppositely spaced grooves in the wall thereof parallel to the center axis of the segmented cylindrical ceramic lasing tube, and both of the grooves and the center axis of the segmented cylindrical ceramic lasing tube lie in a common plane, with the grooves in each ceramic lasing tube segment in circumferential alignment with the grooves in the adjoining ceramic lasing tube segments; and one or more ceramic plates, all lying in a common plane to one another and with the central axis of the segmented ceramic lasing tube, are received in the grooves to provide additional wall area in the segmented ceramic lasing tube for collision and return to ground state of metastable metal atoms within the segmented ceramic lasing tube.

Microstructure and pinning properties of hexagonal-disc shaped single crystalline MgB2

NASA Astrophysics Data System (ADS)

Jung, C. U.; Kim, J. Y.; Chowdhury, P.; Kim, Kijoon H.; Lee, Sung-Ik; Koh, D. S.; Tamura, N.; Caldwell, W. A.; Patel, J. R.

2002-11-01

We synthesized hexagonal-disc-shaped MgB2 single crystals under high-pressure conditions and analyzed the microstructure and pinning properties. The lattice constants and the Laue pattern of the crystals from x-ray micro-diffraction showed the crystal symmetry of MgB2. A thorough crystallographic mapping within a single crystal showed that the edge and c axis of hexagonal-disc shape exactly matched the [101¯0] and the [0001] directions of the MgB2 phase. Thus, these well-shaped single crystals may be the best candidates for studying the direction dependences of the physical properties. The magnetization curve and the magnetic hysteresis curve for these single crystals showed the existence of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.

Growth of two-dimensional Ge crystal by annealing of heteroepitaxial Ag/Ge(111) under N2 ambient

NASA Astrophysics Data System (ADS)

Ito, Koichi; Ohta, Akio; Kurosawa, Masashi; Araidai, Masaaki; Ikeda, Mitsuhisa; Makihara, Katsunori; Miyazaki, Seiichi

2018-06-01

The growth of a two-dimensional crystal of Ge atoms on an atomically flat Ag(111) surface has been demonstrated by the thermal annealing of a heteroepitaxial Ag/Ge structure in N2 ambient at atmospheric pressure. The surface morphology and chemical bonding features of heteroepitaxial Ag(111) grown on wet-cleaned Ge(111) after annealing at different temperatures and for various times have been systematically investigated to control the surface segregation of Ge atoms and the planarization of the heteroepitaxial Ag(111) surface.

Simplified configuration for the combustor of an oil burner using a low pressure, high flow air-atomizing nozzle

DOEpatents

Butcher, Thomas A.; Celebi, Yusuf; Fisher, Leonard

2000-09-15

The invention relates to clean burning of fuel oil with air. More specifically, to a fuel burning combustion head using a low-pressure, high air flow atomizing nozzle so that there will be a complete combustion of oil resulting in a minimum emission of pollutants. The improved fuel burner uses a low pressure air atomizing nozzle that does not result in the use of additional compressors or the introduction of pressurized gases downstream, nor does it require a complex design. Inventors:

A compact ultra-clean system for deploying radioactive sources inside the KamLAND detector

NASA Astrophysics Data System (ADS)

Banks, T. I.; Freedman, S. J.; Wallig, J.; Ybarrolaza, N.; Gando, A.; Gando, Y.; Ikeda, H.; Inoue, K.; Kishimoto, Y.; Koga, M.; Mitsui, T.; Nakamura, K.; Shimizu, I.; Shirai, J.; Suzuki, A.; Takemoto, Y.; Tamae, K.; Ueshima, K.; Watanabe, H.; Xu, B. D.; Yoshida, H.; Yoshida, S.; Kozlov, A.; Grant, C.; Keefer, G.; Piepke, A.; Bloxham, T.; Fujikawa, B. K.; Han, K.; Ichimura, K.; Murayama, H.; O`Donnell, T.; Steiner, H. M.; Winslow, L. A.; Dwyer, D. A.; McKeown, R. D.; Zhang, C.; Berger, B. E.; Lane, C. E.; Maricic, J.; Miletic, T.; Batygov, M.; Learned, J. G.; Matsuno, S.; Sakai, M.; Horton-Smith, G. A.; Downum, K. E.; Gratta, G.; Efremenko, Y.; Perevozchikov, O.; Karwowski, H. J.; Markoff, D. M.; Tornow, W.; Heeger, K. M.; Detwiler, J. A.; Enomoto, S.; Decowski, M. P.

2015-01-01

We describe a compact, ultra-clean device used to deploy radioactive sources along the vertical axis of the KamLAND liquid-scintillator neutrino detector for purposes of calibration. The device worked by paying out and reeling in precise lengths of a hanging, small-gauge wire rope (cable); an assortment of interchangeable radioactive sources could be attached to a weight at the end of the cable. All components exposed to the radiopure liquid scintillator were made of chemically compatible UHV-cleaned materials, primarily stainless steel, in order to avoid contaminating or degrading the scintillator. To prevent radon intrusion, the apparatus was enclosed in a hermetically sealed housing inside a glove box, and both volumes were regularly flushed with purified nitrogen gas. An infrared camera attached to the side of the housing permitted real-time visual monitoring of the cable's motion, and the system was controlled via a graphical user interface.

Hydrogen passivation of silicon(100) used as templates for low-temperature epitaxy and oxidation

NASA Astrophysics Data System (ADS)

Atluri, Vasudeva Prasad

Epitaxial growth, oxidation and ohmic contacts require surfaces as free as possible of physical defects and chemical contaminants, especially, oxygen and hydrocarbons. Wet chemical cleaning typically involves a RCA clean to remove contaminants by stripping the native oxide and regrowing a chemical oxide with only trace levels of carbon and metallic impurities. Low temperature epitaxy, T<800sp° C, limits the thermal budget for the desorption of impurities and surface oxides, and can be performed on processed structures. But, silicon dioxide cannot be desorbed at temperatures lower than 800sp°C. Recently, hydrogen passivation of Si(111) has been reported to produce stable and ordered surfaces at low temperatures. Hydrogen can then be desorbed between 200sp°C and 600sp°C prior to deposition. In this work, Si(100) is passivated via a solution of hydrofluoric acid in alcohol (methanol, ethanol, or isopropyl alcohol) with HF concentrations between 0.5 to 10%. A rinse in water or alcohol is performed after etching to remove excess fluorine. This work investigates wet chemical cleaning of Si(100) to produce ordered, hydrogen-terminated, oxygen- and carbon-free surfaces to be used as templates for low temperature epitaxial growth and rapid thermal oxidation. Ion beam analysis, Tapping mode atomic force microscopy, Fourier transform infrared spectroscopy, Secondary ion mass spectroscopy, Chemical etching, Capacitance-voltage measurements and Ellipsometry are used to measure, at the surface and interface, impurities concentration, residual disorder, crystalline order, surface topography, roughness, chemical composition, defects density, electrical characteristics, thickness, and refractive index as a function of cleaning conditions for homoepitaxial silicon growth and oxidation. The wetting characteristics of the Si(100) surfaces are measured with a tilting plate technique. Different materials are analyzed by ion beam analysis for use as hydrogen standards in elastic recoil detection of hydrogen on sample surfaces. The results obtained in this study provide a quantitative optimization of passivation of Si(100) surfaces and their use as templates for low temperature epitaxy and rapid thermal oxidation. Ion beam analysis shows that the total coverage of H increases during passivation of Si(100) via HF in alcohol, while Fourier transform infrared spectroscopy indicates that more complex termination than the formation of simple silicon hydrides occurs.

33. FUEL HANDLING BUILDING (LOCATION A), INTERIOR LOOKING NORTH FROM ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

33. FUEL HANDLING BUILDING (LOCATION A), INTERIOR LOOKING NORTH FROM ABOVE CLEAN ROOM - Shippingport Atomic Power Station, On Ohio River, 25 miles Northwest of Pittsburgh, Shippingport, Beaver County, PA

Ruthenium (Ru) peeling and predicting robustness of the capping layer using finite element method (FEM) modeling

NASA Astrophysics Data System (ADS)

Jang, Il-Yong; John, Arun; Goodwin, Frank; Lee, Su-Young; Kim, Byung-Gook; Kim, Seong-Sue; Jeon, Chan-Uk; Kim, Jae Hyung; Jang, Yong Hoon

2014-07-01

Ruthenium (Ru) film used as capping layer in extreme ultraviolet (EUV) mask peeled off after annealing and in-situ UV (IUV) cleaning. We investigated Ru peeling and found out that the mechanical stress caused by the formation of Si oxide due to the penetration of oxygen atoms from ambient or cleaning media to top-Si of ML is the root cause for the problem. To support our experimental results, we developed a numerical model of finite element method (FEM) using commercial software (ABAQUS™) to calculate the stress and displacement forced on the capping layer. By using this model, we could observe that the displacement agrees well with the actual results measured from the transmission electron microscopy (TEM) image. Using the ion beam deposition (IBD) tool at SEMATECH, we developed four new types of alternative capping materials (RuA, RuB, B4C, B4C-buffered Ru). The durability of each new alternative capping layer observed by experiment was better than that of conventional Ru. The stress and displacement calculated from each new alternative capping layer, using modeling, also agreed well with the experimental results. A new EUV mask structure is proposed, inserting a layer of B4C (B4C-buffered Ru) at the interface between the capping layer (Ru) and the top-Si layer. The modeling results showed that the maximum displacement and bending stress observed from the B4C-buffered Ru are significantly lower than that of single capping layer cases. The durability investigated from the experiment also showed that the B4C-buffered structure is at least 3X stronger than that of conventional Ru.

Oxygen-Centered Hexatantalum Tetradecaimido Cluster Complexes

PubMed Central

Krinsky, Jamin L.; Anderson, Laura L.; Arnold, John; Bergman, Robert G.

2008-01-01

The syntheses and characterization of several octahedral hexatantalum cluster compounds of formula (ArN)14Ta6O are described (Ar = Ph, p-MeC6H4, p-MeOC6H4, p-t-BuC6H4, p-BrC6H4, m-ClC6H4). Treatment of Bn3Ta=N-t-Bu (Bn = CH2C6H5) or pentakis(dimethylamido)tantalum with an excess of the appropriate aniline and stoichiometric water or tantalum oxide afforded varying yields of arylimido clusters. The structures of two species were confirmed by X-ray diffraction (XRD), while the identity of the central oxygen atom was elucidated by electrospray mass spectrometry (MS) using 17O/18O-enriched material. The title species are very air- and moisture-sensitive but quite thermally stable in solution. Experimentally determined optical properties and oxidation/reduction potentials, as well as some computational results, indicate that they possess an electronic structure wherein the highest occupied molecular orbitals are ligand-centered, while the lowest unoccupied orbitals are metal-centered and delocalized throughout the tantalum cage. Whereas chemical oxidation resulted in cluster decomposition, reduction with decamethylcobaltocene yielded stable salts of formula [Cp*2Co][(ArN)14Ta6O] (Ar = Ph, Ar = p-MeC6H4). Small-molecule reactivity studies on one of these clusters showed that its imido functionalities are moderately reactive toward oxide donors but inert with respect to metallaheterocycle-forming processes. Clean imido/oxo exchange was observed with aldehydes and ketones, leading cleanly to organic imines with no soluble byproducts being observed. This exchange was also observed with a rhenium oxo compound (generating an imidorhenium complex as the only soluble species). All 14 imido groups were transferred in these reactions, and no mixed-ligand cluster intermediates were ever observed. PMID:18163614

Bis(acetato-κ2 O,O′)(4,4′-dimethyl-2,2′-bipyridine-κ2 N,N′)­zinc

PubMed Central

Harvey, Miguel A.; Suarez, Sebastian A.; Ibañez, Andres; Doctorovich, Fabio; Baggio, Ricardo

2012-01-01

The mol­ecular structure of the title compound, [Zn(CH3COO)2(C12H12N2)], consists of isolated mol­ecules bis­ected by a twofold rotation axis which goes through the ZnII cation and halves the organic base through the central C—C bond. The ZnII ion is coordinated by two N atoms from one mol­ecule of the aromatic base and four O atoms from two bidentate, symmetry-related acetate anions, which coordinate asym­metrically [Zn—O distances of 2.058 (2) and 2.362 (3) Å], while the two Zn—N bond distances are equal as imposed by symmetry [2.079 (2) Å]. The crystal structure is supported by a number of weak C—H⋯O inter­actions and C—H⋯π contacts, with no π–π inter­actions present, mainly hindered by the substituent methyl groups and the relative mol­ecular orientation. The result is a three-dimensional structure in which each mol­ecule is linked to eight different neighbors. PMID:23284355

Pilot study evaluating the effects of a cervical headgear on the C-axis: the growth axis of the dentomaxillary complex.

PubMed

Braun, Stanley; Bottrel, J Alexandre

2004-12-01

The C-axis, a growth vector for the dentomaxillary complex, is a means of quantifying complex maxillary growth in the sagittal plane through 3 key cephalometric measurements. This pilot study examined the effect of a cervical headgear, worn 8 to 10 hours per day, on the growth axis. The mean velocity of C-axis length increase in normally growing boys in the age range studied is 1.14 mm per year. In normally growing girls, the C-axis length increase is nonlinear, varying from a mean of 1.67 mm per year at age 9 and to 0.78 mm per year at 13.5 years of age. The cervical headgear reduced the C-axis length increases by 73.7% in boys and 61.1% in girls. The growth axis vector angle theta; was not clinically affected in either sex, but the palatal plane angle alpha became more acute in both sexes, rather than becoming more obtuse as it does in normally growing adolescents. Additional research should be undertaken to determine the effects on the C-axis by other cervical headgears having different lines of action relative to the center of resistance of the dentomaxillary complex, as well as occipital-pull and straight distal-pull headgear.

Designing and building a permanent magnet Zeeman slower for calcium atoms using a 3D printer

NASA Astrophysics Data System (ADS)

Parsagian, Alexandria; Kleinert, Michaela

2015-10-01

We present the design of a Zeeman slower for calcium atoms using permanent magnets instead of more traditional electromagnets and the novel technique of 3D printing to create a very robust and flexible structure for these magnets. Zeeman slowers are ideal tools to slow atoms from several hundreds of meters per second to just a few tens of meters per second. These slower atoms can then easily be trapped in a magneto-optical trap, making Zeeman slowers a very valuable tool in many cold atom labs. The use of permanent magnets and 3D printing results in a highly stable and robust slower that is suitable for undergraduate laboratories. In our design, we arranged 28 magnet pairs, 2.0 cm apart along the axis of the slower and at varying radial distances from the axis. We determined the radial position of the magnets by simulating the combined field of all magnet pairs using Mathematica and comparing it to the ideal theoretical field for a Zeeman slower. Finally, we designed a stable, robust, compact, and easy-to-align mounting structure for the magnets in Google Sketchup, which we then printed using a commercially available 3D printer by Solidoodle. The resulting magnetic field is well suited to slow calcium atoms from the 770 m/s rms velocity at a temperature of 950 K, down to the capture velocity of the magneto-optical trap.

Crystal structure of tetra-kis-(μ3-2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}phenolato)tetra-copper(II) ethanol monosolvate 2.5-hydrate.

PubMed

Wang, Weilun; Ran, Jingwen

2015-05-01

The title compound, [Cu4(C11H13NO4)4]·CH3CH2OH·2.5H2O, is an electronically neutral tetra-nuclear copper(II) complex with a cubane-like Cu4O4 core. The complete molecule has point group symmetry 2. The phenol hy-droxy group and one of the three alcohol hy-droxy groups of each 2-{[tris-(hy-droxy-meth-yl)meth-yl]imino-meth-yl}phenol ligand are depro-ton-ated, while the secondary amine and the other two hy-droxy groups remain unchanged. The Cu(II) atoms in the Cu4O4 core are connected by four μ3-O atoms from the deprotonated alcohol hy-droxy groups. Each of the penta-coordinated Cu(II) ions has an NO4 distorted square-pyramidal environment through coordination to the tridentate Schiff base ligands. The Cu-N/O bond lengths span the range 1.902 (4)-1.955 (4) Å, similar to values reported for related structures. There are O-H⋯O hydrogen-bond inter-actions between the complex molecules and the ethanol and water solvent molecules, leading to the formation of a three-dimensional network. The ethanol solvent molecule is disordered about a twofold rotation axis. One of the two independent water molecules is also located on this twofold rotation axis and shows half-occupancy.

Highly anisotropic solar-blind UV photodetector based on large-size two-dimensional α-MoO3 atomic crystals

NASA Astrophysics Data System (ADS)

Zhong, Mianzeng; Zhou, Ke; Wei, Zhongming; Li, Yan; Li, Tao; Dong, Huanli; Jiang, Lang; Li, Jingbo; Hu, Wenping

2018-07-01

Orthorhombic MoO3 (α-MoO3) is a typical layered n-type semiconductor with optical band gap over 2.7 eV, which have been widely studied in catalysis, gas sensing, lithium-ion batteries, field-emission, photoelectrical, photochromic and electrochromic devices, supercapacitors and organic solar cells. However, the bottleneck of generation large size atomic thin two-dimensional (2D) α-MoO3 crystals remain challenging this field (normally several micrometers size). Herein, we developed a facile vapor–solid (VS) process for controllable growth of large-size 2D α-MoO3 single crystals with a few nanometers thick and over 300 μm in lateral size. High-performance solar-blind photodetectors were fabricated based on individual 2D α-MoO3 single crystal. The detectors demonstrate outstanding optoelectronic properties under solar-blind UV light (254 nm), with a photoresponsivity of 67.9 A W‑1, external quantum efficiency of 3.3  ×  104%. More important, the devices showed strong in-plane anisotropy in optoelectronic response and transport properties, e.g. the photocurrent along b-axis was found to be 5 times higher than the values along c-axis under 254 nm UV light, and current ON/OFF ratio and mobility anisotropy is about 2 times high. Our work suggests an optimized synthesis routine for 2D crystals, and the great potential of 2D oxides in functional optoelectronics.

UHV-TEM-REM Studies of Si(111) Surfaces

NASA Astrophysics Data System (ADS)

Yagi, K.; Yamanaka, A.; Sato, H.; Shima, M.; Ohse, H.; Ozawa, S.; Tanishiro, Y.

Recent progresses of ultra-high vacuum transmission and reflection electron microscope studies of clean Si(111) surfaces are described. Anisotropy of surface atomic steps such as step energy, bunching of steps, are studied. Out of phase boundaries are observed in transmission mode and its energy relative to the step energy is studied. The phase transition between the 1 × 1 and the 7 × 7 structures around 830°C, studied previously is re-examined under various conditions. Contraction strains of the 7 × 7 structure and adatom density on terraces play important role during the transition. Diffuse scattering observed by LEED and RHEED above the transition temperature is not observed in teh TED pattern from a thin film.

Atomic Oxygen Cleaning Shown to Remove Organic Contaminants at Atmospheric Pressure

NASA Technical Reports Server (NTRS)

Rutledge, Sharon K.

1998-01-01

The NASA Lewis Research Center has developed and filed for a patent on a method to produce atomic oxygen at atmospheric pressure by using a direct current arc in a gas flow mixture of oxygen and helium. A prototype device has been tested for its ability to remove various soot residues from surfaces exposed to fire, and various varnishes such as acrylic and egg white.

Infrared Spectroscopy of C_6D_6-Rg_n(n=1,2)

NASA Astrophysics Data System (ADS)

George, Jobin; Yousefi, Mahdi; Rezaei, Mojtaba; McKellar, Bob; Moazzen-Ahmadi, Nasser

2014-06-01

Benzene-noble gas complexes were one of the earliest topics of interest in spectroscopic investigation of van der Waals (vdW) complexes. Smalley et al. observed C_6H_6-(He)1,2 vdW complexes in the late 1970s by means of electronic spectroscopy. A recent study on the same species was done by M. Hayashi et al. Here, we present the infrared observation of C_6D_6-Rg_n (n=1,2) with the rare gas being He, Ne, or Ar, in the regions of νb{12} fundamental band of C_6D_6 (˜2289 wn) and the νb{2} + νb{13} combination band (˜2275 wn) which are coupled by a Fermi resonance. The spectra were observed at a resolution of 60 MHz using a tunable optical parametric oscillator to probe a pulsed supersonic-jet expansion from a slit nozzle. In the case of C_6D_6-Rg dimers, the spectra were assigned to a symmetric top with C6v symmetry with the rare gas atom being located on the C6 symmetry axis. To observe C_6D_6-Rg_2 trimers, the nozzle was cooled using a closed-cycle methanol refrigerator and the spectra were simulated with a rotational temperature of 1.3K. The spectra of the C_6D_6-Rg_2 trimers were in agreement with a D6h symmetry structure, where the rare gas atoms are positioned above and below the C_6D_6 plane. Data analysis and observation are presently ongoing. S. M. Beck, M. G. Liverman, D. L. Monts and R. E. Smalley, J. Chem. Phys. 70, 232 (1979). M. Hayashi, Y. Ohshima, Chem. Phys. 419, 131 (2013).

Superplastic Forming of Duplex Stainless Steel for Aerospace Part

NASA Astrophysics Data System (ADS)

Lee, Ho-Sung; Yoon, Jong-Hoon; Yoo, Joon-Tae; Yi, Young-Moo

2011-08-01

In this study, the high temperature forming behavior of duplex stainless steel has been characterized and the outer shell of a combustion chamber was fabricated with pressure difference of hot gas. It consists of two parts which are the outer skin made of stainless steel to sustain the internal pressure and the inner shell made of copper alloy for regenerative cooling channels. Two outer skins partitioned to half with respect to the symmetric axis was prepared by hot gas forming process with a maximum pressure of 7 MPa following to FEM analysis. For inner layer, copper alloy was machined for cooling channels and then placed in the gas pressure welding fixture. It is shown that the optimum condition of gas pressure welding is 7 MPa at 890 °C, for one hour. EDX analysis and scanning electron microscope micrograph confirm the atomic diffusion process is observed at the interface and copper atoms diffuse into steel, while iron and chrome atoms diffuse into copper. The result shows that the manufacturing method with superplastic forming and gas pressure welding of steel and copper alloy has been successful for near net shape manufacturing of scaled combustion chamber of launch vehicle.

Mapping chemical/structural order in double perovskite Sr2-xGdxMnTiO6 by atomic resolution electron microscopy

NASA Astrophysics Data System (ADS)

Alvarez, Inmaculada; Biskup, Neven; Lopez, Maria; Garcia-Hernandez, Mar; Veiga, Luisa; Varela, Maria; UCM Collaboration; ORNL Collaboration; CSIC Collaboration

2013-03-01

We report on visualizing the chemical and structural order of double perovskite Sr2-xGdxMnTiO6. The antisite disorder of Mn and Ti is detected even at atomic scale at all x, resulting in Mn-rich and Ti-rich regions. For x ?0.75, the majority of manganese ions are in Mn3+ state and are centered in Jahn-Teller distorted MnO6octahedra. The Fourier transformation of atomic resolution images along the [110] zone axis reveals a superstructure that corresponds to the tilting of oxygen octahedra and that doubles the unit cell along [001]c. This superstructure is spatially inhomogeneous and coincides with the regions where B-site ion (Mn/Ti) is displaced along the [110] direction. We discuss these findings in the frame of possible local ferroelectricity and in the light of strong electroresistance observed in Sr1.25Gd0.75MnTiO6. Research at ORNL supported by the U.S. DOE-BES, Materials Sciences and Engineering Division, and also by ORNL's ShaRE User Program (sponsored by DOE-BES). Research at UCM supported by the ERC Starting Investigator Award and MAT2010-20117.

Revealing molecular-level surface structure of amyloid fibrils in liquid by means of frequency modulation atomic force microscopy

NASA Astrophysics Data System (ADS)

Fukuma, Takeshi; Mostaert, Anika S.; Serpell, Louise C.; Jarvis, Suzanne P.

2008-09-01

We have investigated the surface structure of islet amyloid polypeptide (IAPP) fibrils and α-synuclein protofibrils in liquid by means of frequency modulation atomic force microscopy (FM-AFM). Ångström-resolution FM-AFM imaging of isolated macromolecules in liquid is demonstrated for the first time. Individual β-strands aligned perpendicular to the fibril axis with a spacing of 0.5 nm are resolved in FM-AFM images, which confirms cross-β structure of IAPP fibrils in real space. FM-AFM images also reveal the existence of 4 nm periodic domains along the axis of IAPP fibrils. Stripe features with 0.5 nm spacing are also found in images of α-synuclein protofibrils. However, in contrast to the case for IAPP fibrils, the stripes are oriented 30° from the axis, suggesting the possibility of β-strand alignment in protofibrils different from that in mature fibrils or the regular arrangement of thioflavin T molecules present during the fibril preparation aligned at the surface of the protofibrils.

Atomic-scale inversion of spin polarization at an organic-antiferromagnetic interface

NASA Astrophysics Data System (ADS)

Caffrey, Nuala M.; Ferriani, Paolo; Marocchi, Simone; Heinze, Stefan

2013-10-01

Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene (C6H6), cyclooctatetraene (C8H8), and a small transition-metal-benzene complex (BzV) adsorbed on a single atomic layer of Mn deposited on the W(110) surface—a surface which exhibits a nearly antiferromagnetic alignment of the magnetic moments in adjacent Mn rows. Due to the spin dependent hybridization of the molecular pz orbitals with the d states of the Mn monolayer, there is a significant reduction of the magnetic moments in the Mn film. Furthermore, the spin polarization at this organic-antiferromagnetic interface is found to be modulated on the atomic scale, both enhanced and inverted, as a result of the molecular adsorption. We show that this effect can be resolved by spin-polarized scanning tunneling microscopy (SP-STM). Our simulated SP-STM images display a spatially dependent spin resolved vacuum charge density above an adsorbed molecule—i.e., different regions above the molecule sustain different signs of spin polarization. While states with s and p symmetry dominate the vacuum charge density in the vicinity of the Fermi energy for the clean magnetic surface, we demonstrate that after a molecule is adsorbed those d states, which are normally suppressed due to their symmetry, can play a crucial role in the vacuum due to their interaction with the molecular orbitals. We also model the effect of small deviations from perfect antiferromagnetic ordering, induced by the slight canting of magnetic moments due to the spin spiral ground state of Mn/W(110).

Structures of Highly Twisted Amides Relevant to Amide N-C Cross-Coupling: Evidence for Ground-State Amide Destabilization.

PubMed

Pace, Vittorio; Holzer, Wolfgang; Meng, Guangrong; Shi, Shicheng; Lalancette, Roger; Szostak, Roman; Szostak, Michal

2016-10-04

Herein, we show that acyclic amides that have recently enabled a series of elusive transition-metal-catalyzed N-C activation/cross-coupling reactions are highly twisted around the N-C(O) axis by a new destabilization mechanism of the amide bond. A unique effect of the N-glutarimide substituent, leading to uniformly high twist (ca. 90°) irrespective of the steric effect at the carbon side of the amide bond has been found. This represents the first example of a twisted amide that does not bear significant steric hindrance at the α-carbon atom. The (15) N NMR data show linear correlations between electron density at nitrogen and amide bond twist. This study strongly supports the concept of amide bond ground-state twist as a blueprint for activation of amides toward N-C bond cleavage. The new mechanism offers considerable opportunities for organic synthesis and biological processes involving non-planar amide bonds. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fabrication of field-effect transistor utilizing oriented thin film of octahexyl-substituted phthalocyanine and its electrical anisotropy based on columnar structure

NASA Astrophysics Data System (ADS)

Ohmori, Masashi; Nakatani, Mitsuhiro; Kajii, Hirotake; Miyamoto, Ayano; Yoneya, Makoto; Fujii, Akihiko; Ozaki, Masanori

2018-03-01

Field-effect transistors with molecularly oriented thin films of metal-free non-peripherally octahexyl-substituted phthalocyanine (C6PcH2), which characteristically form a columnar structure, have been fabricated, and the electrical anisotropy of C6PcH2 has been investigated. The molecularly oriented thin films of C6PcH2 were prepared by the bar-coating technique, and the uniform orientation in a large area and the surface roughness at a molecular level were observed by polarized spectroscopy and atomic force microscopy, respectively. The field effect mobilities parallel and perpendicular to the column axis of C6PcH2 were estimated to be (1.54 ± 0.24) × 10-2 and (2.10 ± 0.23) × 10-3 cm2 V-1 s-1, respectively. The electrical anisotropy based on the columnar structure has been discussed by taking the simulated results obtained by density functional theory calculation into consideration.

Possible nucleus of the Bergman cluster in the Zn-Mg-Y alloy system

NASA Astrophysics Data System (ADS)

Nakayama, Kei; Nakagawa, Masaya; Koyama, Yasumasa

2018-01-01

To understand the formation of the Bergman cluster in the F-type icosahedral quasicrystal (IQ), crystallographic relations between the quasicrystal and the intermetallic-compound H and Zn23Y6 phases in the Zn-Mg-Y alloy system were investigated mainly by transmission electron microscopy. It was found that, although sample rotations of about 1° were required to obtain simple crystallographic relations, the orientation relationship was established among the cubic-Fm?m Zn23Y6 structure, the hexagonal-P63/mmc H structure and the F-type IQ; that is, [? 1 3]c // the five-fold axis in the IQ // N(2 ? 0)H, and [1 1 0]c // the two-fold axis in the IQ // N(0 5 ? 3)H, where N(h k m l)H means the normal direction of the (h k m l)H plane in the H structure. The correspondences between atomic positions in the Bergman cluster and in the Zn23Y6 structure and between those in the cluster and in the H structure were investigated on the basis of the established relationship. As a result, an assembly of six short-penetrated-decagonal columns was identified as an appropriate nucleus in the formation of the Bergman cluster from these two structures.

Growth of high quality AlN films on CVD diamond by RF reactive magnetron sputtering

NASA Astrophysics Data System (ADS)

Chen, Liang-xian; Liu, Hao; Liu, Sheng; Li, Cheng-ming; Wang, Yi-chao; An, Kang; Hua, Chen-yi; Liu, Jin-long; Wei, Jun-jun; Hei, Li-fu; Lv, Fan-xiu

2018-02-01

A highly oriented AlN layer has been successfully grown along the c-axis on a polycrystalline chemical vapor deposited (CVD) diamond by RF reactive magnetron sputtering. Structural, morphological and mechanical properties of the heterostructure were investigated by Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), Transmission Electron Microscopy (TEM), X-ray diffraction (XRD), Nano-indentation and Four-probe meter. A compact AlN film was demonstrated on the diamond layer, showing columnar grains and a low surface roughness of 1.4 nm. TEM results revealed a sharp AlN/diamond interface, which was characterized by the presence of a distinct 10 nm thick buffer layer resulting from the initial AlN growth stage. The FWHM of AlN (002) diffraction peak and its rocking curve are as low as 0.41° and 3.35° respectively, indicating a highly preferred orientation along the c-axis. AlN sputtered films deposited on glass substrates show a higher bulk resistivity (up to 3 × 1012 Ω cm), compared to AlN films deposited on diamond (∼1010 Ω cm). Finally, the film hardness and Young's modulus of AlN films on diamond are 25.8 GPa and 489.5 GPa, respectively.

Tonopah Test Range Air Monitoring: CY2016 Meteorological, Radiological, and Wind Transported Particulate Observations

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

Chapman, Jenny; Nikolich, George; Shadel, Craig

In 1963, the U.S. Department of Energy (DOE) (formerly the Atomic Energy Commission [AEC]), implemented Operation Roller Coaster on the Tonopah Test Range (TTR) and an adjacent area of the Nevada Test and Training Range (NTTR) (formerly the Nellis Air Force Range). This operation resulted in radionuclide-contaminated soils at the Clean Slate I, II, and III sites. This report documents observations made during ongoing monitoring of radiological, meteorological, and dust conditions at stations installed adjacent to Clean Slate I and Clean Slate III, and at the TTR Sandia National Laboratories (SNL) Range Operations Control (ROC) center. The primary objective ofmore » the monitoring effort is to determine if wind blowing across the Clean Slate sites is transporting particles of radionuclide-contaminated soil beyond the physical and administrative boundaries of the sites.« less

Vertically Oriented Growth of GaN Nanorods on Si Using Graphene as an Atomically Thin Buffer Layer.

PubMed

Heilmann, Martin; Munshi, A Mazid; Sarau, George; Göbelt, Manuela; Tessarek, Christian; Fauske, Vidar T; van Helvoort, Antonius T J; Yang, Jianfeng; Latzel, Michael; Hoffmann, Björn; Conibeer, Gavin; Weman, Helge; Christiansen, Silke

2016-06-08

The monolithic integration of wurtzite GaN on Si via metal-organic vapor phase epitaxy is strongly hampered by lattice and thermal mismatch as well as meltback etching. This study presents single-layer graphene as an atomically thin buffer layer for c-axis-oriented growth of vertically aligned GaN nanorods mediated by nanometer-sized AlGaN nucleation islands. Nanostructures of similar morphology are demonstrated on graphene-covered Si(111) as well as Si(100). High crystal and optical quality of the nanorods are evidenced through scanning transmission electron microscopy, micro-Raman, and cathodoluminescence measurements supported by finite-difference time-domain simulations. Current-voltage characteristics revealed high vertical conduction of the as-grown GaN nanorods through the Si substrates. These findings are substantial to advance the integration of GaN-based devices on any substrates of choice that sustains the GaN growth temperatures, thereby permitting novel designs of GaN-based heterojunction device concepts.

High frequency electromagnetic properties of interstitial-atom-modified Ce2Fe17NX and its composites

NASA Astrophysics Data System (ADS)

Li, L. Z.; Wei, J. Z.; Xia, Y. H.; Wu, R.; Yun, C.; Yang, Y. B.; Yang, W. Y.; Du, H. L.; Han, J. Z.; Liu, S. Q.; Yang, Y. C.; Wang, C. S.; Yang, J. B.

2014-07-01

The magnetic and microwave absorption properties of the interstitial atom modified intermetallic compound Ce2Fe17NX have been investigated. The Ce2Fe17NX compound shows a planar anisotropy with saturation magnetization of 1088 kA/m at room temperature. The Ce2Fe17NX paraffin composite with a mass ratio of 1:1 exhibits a permeability of μ ' = 2.7 at low frequency, together with a reflection loss of -26 dB at 6.9 GHz with a thickness of 1.5 mm and -60 dB at 2.2 GHz with a thickness of 4.0 mm. It was found that this composite increases the Snoek limit and exhibits both high working frequency and permeability due to its high saturation magnetization and high ratio of the c-axis anisotropy field to the basal plane anisotropy field. Hence, it is possible that this composite can be used as a high-performance thin layer microwave absorber.

C1 CHEMISTRY FOR THE PRODUCTION OF ULTRA-CLEAN LIQUID TRANSPORTATION FUELS AND HYDROGEN

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

Gerald P. Huffman

2004-03-31

Faculty and students from five universities--the University of Kentucky, University of Pittsburgh, University of Utah, West Virginia University, and Auburn University--are collaborating in a research program to develop C1 chemistry processes to produce ultra-clean liquid transportation fuels and hydrogen, the zero-emissions transportation fuel of the future. The feedstocks contain one carbon atom per molecular unit. They include synthesis gas (syngas), a mixture of carbon monoxide and hydrogen produced by coal gasification or reforming of natural gas, methane, methanol, carbon dioxide, and carbon monoxide. An important objective is to develop C1 technology for the production of liquid transportation fuel and hydrogenmore » from domestically plentiful resources such as coal, coalbed methane, and natural gas. An Industrial Advisory Board with representatives from Chevron-Texaco, Eastman Chemical, Conoco-Phillips, the Air Force Research Laboratory, the U.S. Army National Automotive Center (Tank & Automotive Command--TACOM), and Tier Associates provides guidance on the practicality of the research. The current report presents results obtained in this research program during the six months of the subject contract from October 1, 2002 through March 31, 2003. The results are presented in thirteen detailed reports on research projects headed by various faculty members at each of the five CFFS Universities. Additionally, an Executive Summary has been prepared that summarizes the principal results of all of these projects during the six-month reporting period.« less

78 FR 57175 - Notice of Lodging of Consent Decree Pursuant to the Clean Air Act

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-17

...'') for violations of Section 504 of the Clean Water Act, 33 U.S.C. 1364(a), and Section 44- 55-90(C)(2002 & Supp. 2011) of the South Carolina Safe Drinking Water Act (``SC SDWA''), S.C. Code Ann. Sec. 44-55-90 (C) (2002 & Supp. 2011), Section 309(b) and (d) of the Clean Water Act, 33 U.S.C. 1319(b) and (d...

Pt-B System Revisited: Pt2B, a New Structure Type of Binary Borides. Ternary WAl12-Type Derivative Borides.

PubMed

Sologub, Oksana; Salamakha, Leonid; Rogl, Peter; Stöger, Berthold; Bauer, Ernst; Bernardi, Johannes; Giester, Gerald; Waas, Monika; Svagera, Robert

2015-11-16

On the basis of a detailed study applying X-ray single-crystal and powder diffraction, differential scanning calorimetry, and scanning electron microscopy analysis, it was possible to resolve existing uncertainties in the Pt-rich section (≥65 atom % Pt) of the binary Pt-B phase diagram above 600 °C. The formation of a unique structure has been observed for Pt2B [X-ray single-crystal data: space group C2/m, a = 1.62717(11) nm, b = 0.32788(2) nm, c = 0.44200(3) nm, β = 104.401(4)°, RF2 = 0.030]. Within the homogeneity range of "Pt3B", X-ray powder diffraction phase analysis prompted two structural modifications as a function of temperature. The crystal structure of "hT-Pt3B" complies with the hitherto reported structure of anti-MoS2 [space group P63/mmc, a = 0.279377(2) nm, c = 1.04895(1) nm, RF = 0.075, RI = 0.090]. The structure of the new "[Formula: see text]T-Pt3B" is still unknown. The formation of previously reported Pt∼4B has not been confirmed from binary samples. Exploration of the Pt-rich section of the Pt-Cu-B system at 600 °C revealed a new ternary compound, Pt12CuB6-y [X-ray single-crystal data: space group Im3̅, a = 0.75790(2) nm, y = 3, RF2 = 0.0129], which exhibits the filled WAl12-type structure accommodating boron in the interstitial trigonal-prismatic site 12e. The isotypic platinum-aluminum-boride was synthesized and studied. The solubility of copper in binary platinum borides has been found to attain ∼7 atom % Cu for Pt2B but to be insignificant for "[Formula: see text]T-Pt3B". The architecture of the new Pt2B structure combines puckered layers of boron-filled and empty [Pt6] octahedra (anti-CaCl2-type fragment) alternating along the x axis with a double layer of boron-semifilled [Pt6] trigonal prisms interbedded with a layer of empty tetrahedra and tetragonal pyramids (B-deficient α-T[Formula: see text]I fragment). Assuming boron vacancies ordering (space group R3), the Pt12CuB6-y structure exhibits serpentine-like columns of edge-connected boron-filled [Pt6] trigonal prisms running infinitely along the z axis and embedding the icosahedrally coordinated Cu atom. Pt2B, (Pt1-yCuy)2B (y = 0.045), and Pt12CuB6-y (y = 3) behave metallically, as revealed by temperature-dependent electrical resistivity measurements.

Venlafaxine besylate monohydrate

PubMed Central

Corvalan, Carolina H.; Vega, Daniel R.

2013-01-01

The title compound {systematic name: [2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]dimethylazanium benzene­sulfonate monohydrate}, C17H28NO2 +·C6H5O3S−·H2O, is a besylate salt hydrate of the anti­depressant drug venlafaxine. In the crystal, besylate anions and water mol­ecules self-assemble, forming hydrogen-bonded dimers linked around inversion centers, with graph set R 4 4(6). The crystal packing features a chain of alternate dimers and venlafaxine cations in the b-axis direction with the components linked by O—H⋯O hydrogen bonds and C—H⋯O and C—H⋯π inter­actions. This is the first example of a venlafaxine cation with a closed conformation, as it features an intra­molecular N—H⋯O inter­action involving the protonated N atom. PMID:24454196

Reduction of Trapped-Ion Anomalous Heating by in situ Surface Plasma Cleaning

DTIC Science & Technology

2015-04-29

the trap chip temperature. To load ions, we initially cool 88Sr atoms into a remotely-located magneto - optical trap (MOT), then use a resonant push beam... trap heating rates [10]. Furthermore, some previous experiments have shown an improvement in the heating rates of surface-electrode ion traps after...rate when the trap chip is held at 4 K is not significantly improved by the plasma cleaning. While the observed frequency scaling is not the same in

Method and apparatus for processing a test sample to concentrate an analyte in the sample from a solvent in the sample

DOEpatents

Turner, Terry D.; Beller, Laurence S.; Clark, Michael L.; Klingler, Kerry M.

1997-01-01

A method of processing a test sample to concentrate an analyte in the sample from a solvent in the sample includes: a) boiling the test sample containing the analyte and solvent in a boiling chamber to a temperature greater than or equal to the solvent boiling temperature and less than the analyte boiling temperature to form a rising sample vapor mixture; b) passing the sample vapor mixture from the boiling chamber to an elongated primary separation tube, the separation tube having internal sidewalls and a longitudinal axis, the longitudinal axis being angled between vertical and horizontal and thus having an upper region and a lower region; c) collecting the physically transported liquid analyte on the internal sidewalls of the separation tube; and d) flowing the collected analyte along the angled internal sidewalls of the separation tube to and pass the separation tube lower region. The invention also includes passing a turbulence inducing wave through a vapor mixture to separate physically transported liquid second material from vaporized first material. Apparatus are also disclosed for effecting separations. Further disclosed is a fluidically powered liquid test sample withdrawal apparatus for withdrawing a liquid test sample from a test sample container and for cleaning the test sample container.

Method and apparatus for processing a test sample to concentrate an analyte in the sample from a solvent in the sample

DOEpatents

Turner, T.D.; Beller, L.S.; Clark, M.L.; Klingler, K.M.

1997-10-14

A method of processing a test sample to concentrate an analyte in the sample from a solvent in the sample includes: (a) boiling the test sample containing the analyte and solvent in a boiling chamber to a temperature greater than or equal to the solvent boiling temperature and less than the analyte boiling temperature to form a rising sample vapor mixture; (b) passing the sample vapor mixture from the boiling chamber to an elongated primary separation tube, the separation tube having internal sidewalls and a longitudinal axis, the longitudinal axis being angled between vertical and horizontal and thus having an upper region and a lower region; (c) collecting the physically transported liquid analyte on the internal sidewalls of the separation tube; and (d) flowing the collected analyte along the angled internal sidewalls of the separation tube to and pass the separation tube lower region. The invention also includes passing a turbulence inducing wave through a vapor mixture to separate physically transported liquid second material from vaporized first material. Apparatus is also disclosed for effecting separations. Further disclosed is a fluidically powered liquid test sample withdrawal apparatus for withdrawing a liquid test sample from a test sample container and for cleaning the test sample container. 8 figs.

Core-Level Photoemission Investigations of the CADMIUM-TELLURIDE(100) and INDIUM-ANTIMONY(100) Surface and Interfacial Structures.

NASA Astrophysics Data System (ADS)

John, Peter James

1988-12-01

Photoemission techniques, utilizing a synchrotron light source, were used to analyze the clean (100) surfaces of the zinc-blende semiconductor materials CdTe and InSb. Several interfacial systems involving the surfaces of these materials were also studied, including the CdTe(100)-Ag interface, the CdTe(100)-Sb system, and the InSb(100)-Sn interface. High -energy electron diffraction was also employed to acquire information about of surface structure. A one-domain (2x1) structure was observed for the CdTe(100) surface. Analysis of photoemission spectra of the Cd 4d core level for this surface structure revealed two components resulting from Cd surface atoms. The total intensity of these components accounts for a full monolayer of Cd atoms on the surface. A structural model is discussed commensurate with these results. Photoemission spectra of the Cd and Te 4d core levels indicate that Ag or Sb deposited on the CdTe(100)-(2x1) surface at room temperature do not bound strongly to the surface Cd atoms. The room temperature growth characteristics for these two elements on the CdTe(100)-(2x1) are discussed. The growth at elevated substrate temperatures was also studied for Sb deposition. The InSb(100) surface differed from the CdTe(100) surface. Using molecular beam epitaxy, several structures could be generated for the InSb(100) surface, including a c(8x2), a c(4x4), an asymmetric (1x3), a symmetric (1x3), and a (1x1). Analysis of photoemission intensities and line shapes indicates that the c(4x4) surface is terminated with 1{3 over 4} monolayers of Sb atoms. The c(8x2) surface is found to be terminated with {3over 4} monolayer of In atoms. Structural models for both of these surfaces are proposed based upon the photoemission results and upon models of the similar GaAs(100) structures. The room temperature growth characteristics of grey Sn on the InSb(100)-c(4x4) and InSb(100)-c(8x2) surfaces were studied with photoemission. The discontinuity in the valence band maximum for this semiconductor heterojunction system is measured to be 0.40 eV, independent of the starting surface structure and stoichiometry. This result is reconciled with theoretical predictions for heterostructure behavior.

The Smoluchowski limit for a simple mechanical model

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

Calderoni, P.; Duerr, D.

1989-05-01

The authors consider a vertical stick constantly accelerated along the x-axis by a force F and which elastically collides with point particles of the same mass (atoms). The atoms are initially Poisson distributed and are allowed to have four velocities only. It is shown that under suitable scaling of the system the displacement Q(t) of the stick satisfies a nontrivial CLT: Q(t) = vFt + D{sup 1/2}W(t) (Smoluchowski equation), where the values of v and D depend on the fact that one atom may collide several times.

[Research on cleaning rate of the C-shaped canal treated by manual or rotary endodontic file combined with ultrasonic rinsing].

PubMed

Wang, Jing; Gao, Yan; Wang, Qing-shan; Zhang, Yan; Rong, Li; Wang, Jiu

2014-08-01

To evaluate the cleaning effect of the C-shaped canal treated by manual K file and ProTaper rotary endodontic file combined with ultrasonic cleaning, and find a better cleaning program for the C-shaped root canal. Fifty mandibular second molars were randomly divided into 5 groups: K file group, K file+ultrasonic rinsing group, ProTaper group, ProTaper+ultrasonic rinsing group and the control group. After initial shaping and cleaning, the mandibular second molars were soaked in formalin and stained. Under microscopy, the cleaning rate of necrotic tissue and cutting area were observed and analyzed. The data was processed with SPSS 17.0 software package. The cleaning rates of the treated groups were significantly higher than that of the control group (P<0.05); In each treatment group, the cleaning rate of the apex was significantly lower than that of the crown and central part (P<0.05); The cutting score of ProTaper+ultrasonic cleaning group was lower than that of the other treatment groups; The cutting score of the K file+ultrasonic rinsing group was significantly lower than that of the K file group (P<0.05); The cutting score and cleaning rate were negatively correlated (r=-0.712, P=0.000 ), the linear regression was the cleaning rate =98.325-4.325 × wall cutting score (R=0.454, P<0.05). In the process of shaping and cleaning of C-shaped canal, it is recommended that the ProTaper nickel-titanium rotary endodontic file should be chosen to clean the top of the taproot pipe and combined with ultrasonic rinsing to achieve better results.

Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

NASA Technical Reports Server (NTRS)

Rutledge, Sharon K.; Banks, Bruce A.; Cales, Michael

1994-01-01

Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

Evolution of the secondary electron emission during the graphitization of thin C films

NASA Astrophysics Data System (ADS)

Larciprete, Rosanna; Grosso, Davide Remo; Di Trolio, Antonio; Cimino, Roberto

2015-02-01

The relation between the atomic hybridization and the secondary electron emission yield (SEY) in carbon materials has been investigated during the thermal graphitization of thin amorphous carbon layers deposited by magnetron sputtering on Cu substrates. C1s core level, valence band and Raman spectroscopy were used to follow the sp3→sp2 structural reorganization while the SEY curves as a function of the kinetic energy of the incident electron beam were measured in parallel. We found that an amorphous C layer with a thickness of a few tens of nanometers is capable to modify the secondary emission properties of the clean copper surface, reducing the maximum yield from 1.4 to 1.2. A further SEY decrease observed with the progressive conversion of sp3 hybrids into six-fold aromatic domains was related to the electronic structure close to the Fermi level of the C-films. We found that a moderate structural quality of the C layer is sufficient to notably decrease the SEY as aromatic clusters of limited size approach the secondary emission properties of graphite.

Oxygen self-diffusion in diopside with application to cooling rate determinations

NASA Astrophysics Data System (ADS)

Farver, John R.

1989-04-01

The kinetics of oxygen self-diffusion in a natural diopside have been measured over the temperature range 700-1250°C. Experiments were run under hydrothermal conditions using 18O-enriched water. Profiles of 18O/( 16O+ 18O) versus depth into the crystal were obtained using an ion microprobe. At 1000 bars (100 MPa) confining pressure, the Arrhenius relation for diffusion parallel to the c crystallographic direction yields a pre-exponential factor ( D0) = 1.5 × 10 -6 cm 2/s and an activation energy ( Q) = 54 ± 5 kcal/g-atom O (226 kJ/g-atom O) over the temperature range of the experiments. Diffusion coefficients parallel to the c crystallographic direction are ≈ 100 times greater than perpendicular to c. The oxygen self-diffusion coefficient obtained for diopside is ≈ 1000 times less than that for diffusion in feldspars, and ≈ 100 times less than that for quartz at 800°C, transport parallel to the c axis. Closure temperatures calculated for oxygen diffusional exchange in natural diopside are significantly higher than for quartz or feldspars. Measurable oxygen isotope exchange in diopside by diffusion would require geological settings with very high temperatures maintained for very long durations. The oxygen diffusional exchange kinetics in diopside presented in this paper find important applications in studies of meteoric hydrothermal circulation systems and the time-temperature history of high-grade regionally metamorphosed terrains. Examples considered include the Outer Unlayered Gabbro, Cuillins Gabbro Complex, Isle of Skye, Scotland, and the granulite-grade Turpentine Hill Metamorphics near Einasleigh, Queensland, Australia.

Atomic cobalt on nitrogen-doped graphene for hydrogen generation

PubMed Central

Fei, Huilong; Dong, Juncai; Arellano-Jiménez, M. Josefina; Ye, Gonglan; Dong Kim, Nam; Samuel, Errol L.G.; Peng, Zhiwei; Zhu, Zhuan; Qin, Fan; Bao, Jiming; Yacaman, Miguel Jose; Ajayan, Pulickel M.; Chen, Dongliang; Tour, James M.

2015-01-01

Reduction of water to hydrogen through electrocatalysis holds great promise for clean energy, but its large-scale application relies on the development of inexpensive and efficient catalysts to replace precious platinum catalysts. Here we report an electrocatalyst for hydrogen generation based on very small amounts of cobalt dispersed as individual atoms on nitrogen-doped graphene. This catalyst is robust and highly active in aqueous media with very low overpotentials (30 mV). A variety of analytical techniques and electrochemical measurements suggest that the catalytically active sites are associated with the metal centres coordinated to nitrogen. This unusual atomic constitution of supported metals is suggestive of a new approach to preparing extremely efficient single-atom catalysts. PMID:26487368

Back-clocking of Fe2+/Fe1+ spin states in a H2-producing catalyst by advanced EPR

NASA Astrophysics Data System (ADS)

Stathi, Panagiota; Mitrikas, George; Sanakis, Yiannis; Louloudi, Maria; Deligiannakis, Yiannis

2013-10-01

A mononuclear Fe-(P(PPh2)3) ((P(PPh2)3) = tris[2-diphenylphospino)ethyl]phosphine) catalyst was studied in situ under catalytic conditions using advanced electron paramagnetic resonance (EPR) techniques. Fe-(P(PPh2)3) efficiently catalyses H2 production using HCOOH as substrate. Dual-mode continuous-wave (CW) EPR, used to study the initial Fe2+(S = 2) state, shows that the complex is characterised by a - rather small - zero field splitting parameter Δ = 0.45 cm-1 and geff = 8.0. In the presence of HCOOH substrate the complex evolves and a unique Fe1+(S = 1/2) state is trapped. The Fe1+ atom is coordinated by four 31P nuclei in a pseudo-C3 symmetry. Only a small fraction of the Fe1+ spin density is delocalised onto the 31P atoms. Four-pulse electron spin echo envelope modulation (ESEEM) and two-dimensional hyperfine sublevel correlation spectroscopy (2D-HYSCORE) data reveal the existence of two types of 1H couplings. One corresponds to weak, purely dipolar coupling, tentatively assigned to phenyl protons. The most important is a - rather unusual - 1H coupling with negative Aiso (-2.75 MHz) and strong dipolar part (T = 5.5 MHz). This 1H is located on the pseudo-C3 symmetry axis of the Fe1+-(P(PPh2)3-HCOO- complex where one substrate molecule, formate anion, is coordinated on the Fe1+ atom.

Ortho-para interconversion in cation-water complexes: The case of V + (H 2 O) and Nb + (H 2 O) clusters

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

Ward, T. B.; Miliordos, E.; Carnegie, P. D.

Vanadium and niobium cation-water complexes, V+(H2O) and Nb+(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O–H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 1:3 intensity ratios for K = even:odd levels for independent ortho:para nuclearmore » spin states are missing for some complexes. We relied on highly correlated internally contracted Multi-Reference Configuration Interaction (icMRCI) and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to quasi-C2v symmetry with significant probability off the C2 axis, thus explaining the reduced A values. Both vanadium and iobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 sec-1).« less

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters.

PubMed

Ward, T B; Miliordos, E; Carnegie, P D; Xantheas, S S; Duncan, M A

2017-06-14

Vanadium and niobium cation-water complexes, V + (H 2 O) and Nb + (H 2 O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O-H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 3:1 intensity ratios for K = odd:even levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted multi-reference configuration interaction and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to the quasi-C 2v symmetry with a significant probability off the C 2 axis, thus explaining the reduced A values. Both vanadium and niobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 10 6 s -1 ).

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters

NASA Astrophysics Data System (ADS)

Ward, T. B.; Miliordos, E.; Carnegie, P. D.; Xantheas, S. S.; Duncan, M. A.

2017-06-01

Vanadium and niobium cation-water complexes, V+(H2O) and Nb+(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O-H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 3:1 intensity ratios for K = odd:even levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted multi-reference configuration interaction and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to the quasi-C2v symmetry with a significant probability off the C2 axis, thus explaining the reduced A values. Both vanadium and niobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 s-1).

KSC technicians inspect TDRS-C, an STS-26 payload, in VPF clean room

NASA Technical Reports Server (NTRS)

1988-01-01

Kennedy Space Center (KSC) clean-suited technicians inspect tracking and data relay satellite C (TDRS-C) in KSC's Vertical Processing Facility (VPF) clean room. TDRS-C is the primary satellite payload aboard STS-26 Discovery, Orbiter Vehicle (OV) 103. TDRS-C will relay data from low Earth orbiting spacecraft, and air-to-ground voice communications and television from Space Shuttle orbiters when operational. View provided by KSC with alternate number KSC-88PC-363.

catena-Poly[[[di­aqua­bis­[1,2-bis­(pyridin-4-yl)diazene]copper(II)]-μ-1,2-bis­(pyridin-4-yl)diazene] bis­(perchlorate)

PubMed Central

Ballestero-Martínez, Ernesto; Campos-Fernández, Cristian Saul; Soto-Tellini, Victor Hugo; Gonzalez-Montiel, Simplicio; Martínez-Otero, Diego

2013-01-01

In the title compound, {[Cu(C10H8N4)3(H2O)2](ClO4)2}n, the coordination environment of the cationic CuII atom is distorted octa­hedral, formed by pairs of symmetry-equivalent 1,2-bis­(pyridin-4-yl)diazene ligands, bridging 1,2-bis­(pyridin-4-yl)diazene ligands and two non-equivalent water mol­ecules. The 1,2-bis­(pyridin-4-yl)diazene mol­ecules form polymeric chains parallel to [-101] via azo bonds which are situated about inversion centres. Since the CuII atom is situated on a twofold rotation axis, the monomeric unit has point symmetry 2. The perchlorate anions are disordered in a 0.536 (9):0.464 (9) ratio and are acceptors of water H atoms in medium–strong O—H⋯O hydrogen bonds with graph set R 4 4(12). The water mol­ecules, which are coordinated to the CuII atom and are hydrogen-bonded to the perchlorate anions, form columns parallel to [010]. A π–π inter­action [centroid–centroid distance = 3.913 (2) Å] occurs between pyridine rings, and weak C—H⋯O inter­actions also occur. PMID:23794983

Superconducting Mercury-Based Cuprate Films with a Zero-Resistance Transition Temperature of 124 Kelvin

NASA Astrophysics Data System (ADS)

Tsuei, C. C.; Gupta, A.; Trafas, G.; Mitzi, D.

1994-03-01

The synthesis of high-quality films of the recently discovered mercury-based cuprate films with high transition temperatures has been plagued by problems such as the air sensitivity of the cuprate precursor and the volatility of Hg and HgO. These processing difficulties have been circumvented by a technique of atomic-scale mixing of the HgO and cuprate precursors, use of a protective cap layer, and annealing in an appropriate Hg and O_2 environment. With this procedure, a zero-resistance transition temperature as high as 124 kelvin in c axis-oriented epitaxial HgBa_2CaCu_2O6+δ films has been achieved.

Superconducting mercury-based cuprate films with a zero-resistance transition temperature of 124 Kelvin.

PubMed

Tsuei, C C; Gupta, A; Trafas, G; Mitzi, D

1994-03-04

The synthesis of high-quality films of the recently discovered mercury-based cuprate films with high transition temperatures has been plagued by problems such as the air sensitivity of the cuprate precursor and the volatility of Hg and HgO. These processing difficulties have been circumvented by a technique of atomic-scale mixing of the HgO and cuprate precursors, use of a protective cap layer, and annealing in an appropriate Hg and O(2) environment. With this procedure, a zero-resistance transition temperature as high as 124 kelvin in c axis-oriented epitaxial HgBa(2)CaCu(2)O(6+delta) films has been achieved.

7-Chloro-5-cyclo­propyl-9-methyl-5H-4,5,6,10-tetra­aza­dibenzo[a,d]cyclo­hepten-11(10H)-one

PubMed Central

Naveen, S.; Thimmegowda, N. R.; Manjunath, H. R.; Sridhar, M. A.; Prasad, J. Shashidhara; Rangappa, K. S.

2011-01-01

In the title compound, C15H13ClN4O, which is a chloro derivative of the drug Nevirapine, the diazepine ring is in a twisted boat conformation. The pyridine rings fused to the diazepine fragment form a dihedral angle of 58.44 (10)° and the mol­ecule adopts a butterfly shape. The mol­ecules are joined via N—H⋯N hydrogen bonding into polymeric chains down the b axis. All weaker C—H⋯O inter­actions involve the carbonyl O atom as acceptor. PMID:21754822

Intrinsic two-dimensional states on the pristine surface of tellurium

NASA Astrophysics Data System (ADS)

Li, Pengke; Appelbaum, Ian

2018-05-01

Atomic chains configured in a helical geometry have fascinating properties, including phases hosting localized bound states in their electronic structure. We show how the zero-dimensional state—bound to the edge of a single one-dimensional helical chain of tellurium atoms—evolves into two-dimensional bands on the c -axis surface of the three-dimensional trigonal bulk. We give an effective Hamiltonian description of its dispersion in k space by exploiting confinement to a virtual bilayer, and elaborate on the diminished role of spin-orbit coupling. These intrinsic gap-penetrating surface bands were neglected in the interpretation of seminal experiments, where two-dimensional transport was otherwise attributed to extrinsic accumulation layers.

1,1'-Bis[bis-(4-meth-oxy-phen-yl)phosphan-yl]ferrocene.

PubMed

Ren, Xinfeng; Wang, Le; Li, Ya

2012-07-01

In the crystal structure of the title substituted ferrocene complex, [Fe(C₁₉H₁₈O₂P)₂], the Fe(II) atom lies on a twofold rotation axis, giving an eclipsed cyclo-penta-dienyl conformation with a ring centroid separation of 3.292 (7) Å and an Fe-C bond-length range of 2.0239 (15)-2.0521 (15) Å. In the ligand, the cyclo-penta-dienyl ring forms dihedral angles of 60.36 (6) and 82.93 (6)° with the two benzene rings of the diphenyl-phosphine group, while the dihedral angle between the benzene rings is 67.4 (5)°.

Nonmonotonic and anisotropic magnetoresistance effect in antiferromagnet CaMn2Bi2

NASA Astrophysics Data System (ADS)

Kawaguchi, N.; Urata, T.; Hatano, T.; Iida, K.; Ikuta, H.

2018-04-01

We found a large and unique magnetoresistance (MR) effect for CaMn2Bi2 . When the magnetic field was applied along the crystallographic c axis at low temperatures, the resistivity increased with the magnetic field and the MR ratio reached several hundred percent, but then it decreased with further increasing the applied field. In addition, the angle dependence measurement revealed a strong anisotropy. This compound is an antiferromagnetic semiconductor with a narrow band gap, and Mn atoms form a corrugated honeycomb lattice. Therefore, a frustration among the magnetic moments is expected, and we propose that our observations can be understood by a nonmonotonic modulation of magnetic fluctuation under the magnetic field.

Observing the Interstellar Neutral He Gas Flow with a Variable IBEX Pointing Strategy

NASA Astrophysics Data System (ADS)

Leonard, T.; Moebius, E.; Bzowski, M.; Fuselier, S. A.; Heirtzler, D.; Kubiak, M. A.; Kucharek, H.; Lee, M. A.; McComas, D. J.; Schwadron, N.; Wurz, P.

2015-12-01

The Interstellar Neutral (ISN) gas flow can be observed at Earth's orbit due to the motion of the solar system relative to the surrounding interstellar gas. Since He is minimally influenced by ionization and charge exchange, the ISN He flow provides a sample of the pristine interstellar environment. The Interstellar Boundary Explorer (IBEX) has observed the ISN gas flow over the past 7 years from a highly elliptical orbit around the Earth. IBEX is a Sun-pointing spinning spacecraft with energetic neutral atom (ENA) detectors observing perpendicular to the spacecraft spin axis. Due to the Earth's orbital motion around the Sun, it is necessary for IBEX to perform spin axis pointing maneuvers every few days to maintain a sunward pointed spin axis. The IBEX operations team has successfully pointed the spin axis in a variety of latitude orientations during the mission, including in the ecliptic during the 2012 and 2013 seasons, about 5 degrees below the ecliptic during the 2014 season, and recently about 5 degrees above the ecliptic during the 2015 season, as well as optimizing observations with the spin axis pointed along the Earth-Sun line. These observations include a growing number of measurements near the perihelion of the interstellar atom trajectories, which allow for an improved determination of the ISN He bulk flow longitude at Earth orbit. Combining these bulk flow measurements with an analytical model (Lee et al. 2012 ApJS, 198, 10) based upon orbital mechanics improves the knowledge of the narrow ISN parameter tube, obtained with IBEX, which couples the interstellar inflow longitude, latitude, speed, and temperature.

Novel process for production of micro lenses with increased centering accuracy and imaging performance

NASA Astrophysics Data System (ADS)

Wilde, C.; Langehanenberg, P.; Schenk, T.

2017-10-01

For modern production of micro lens systems, such as cementing of doublets or more lenses, precise centering of the lens edge is crucial. Blocking the lens temporarily on a centering arbor ensures that the centers of all optical lens surfaces coincide with the lens edge, while the arbor's axis serves as reference for both alignment and edging process. This theoretical assumption of the traditional cementing technology is not applicable for high-end production. In reality cement wedges between the bottom lens surface and the arbor's ring knife edge may occur and even expensive arbors with single-micron precision suffer from reduced quality of the ring knife edge after multiple usages and cleaning cycles. Consequently, at least the position of the bottom lens surface is undefined and the optical axis does not coincide with the arbor's reference axis! In order to overcome this basic problem in using centering arbors, we present a novel and efficient technique which can measure and align both surfaces of a lens with respect to the arbor axis with high accuracy and furthermore align additional lenses to the optical axis of the bottom lens. This is accomplished by aligning the lens without mechanical contact to the arbor. Thus the lens can be positioned in four degrees of freedom, while the centration errors of all lens surfaces are measured and considered. Additionally the arbor's reference axis is not assumed to be aligned to the rotation axis, but simultaneously measured with high precision.

Method using laser irradiation for the production of atomically clean crystalline silicon and germanium surfaces

DOEpatents

Ownby, G.W.; White, C.W.; Zehner, D.M.

1979-12-28

This invention relates to a new method for removing surface impurities from crystalline silicon or germanium articles, such as off-the-shelf p- or n-type wafers to be doped for use as junction devices. The principal contaminants on such wafers are oxygen and carbon. The new method comprises laser-irradiating the contaminated surface in a non-reactive atmosphere, using one or more of Q-switched laser pulses whose parameters are selected to effect melting of the surface without substantial vaporization thereof. In a typical application, a plurality of pulses is used to convert a surface region of an off-the-shelf silicon wafer to an atomically clean region. This can be accomplished in a system at a pressure below 10-/sup 8/ Torr, using Q-switched ruber-laser pulses having an energy density in the range of from about 60 to 190 MW/cm/sup 2/.

Strip Coating Metrology on Large Scale Telescope Optics: Scalable Cost Saving Preventative Maintenance with First Contact Polymer

NASA Astrophysics Data System (ADS)

Hamilton, J.

2012-09-01

Protection and cleaning of precision optical surfaces on large scale astronomical instruments has entered a new era. First surface mirrors have been restored to "like-new" condition avoiding the expense and downtime of recoating. Nearly 10 years of testing and evaluation at a variety of sites including optics at Vandenberg Air Force Base, the Canada France Hawaii Telescope (CFHT) and the W.M Keck Telescope on Mauna Kea, have yielded impressive results: restored reflectivity, no residue, insitu cleaning and better coating performance when used as a precleaner when coating. Metrology and research in our labs has resulted in these novel, commercially available polymeric stripcoatings that are applied as a liquid and subsequently peeled off the substrate as a solid film. These designer polymer solutions safely clean and protect a wide variety of nanostructured surfaces and leave the surface almost atomically clean. Contaminant removal was monitored by a variety of techniques including Reflectivity, Nomarski, Atomic Force and Scanning Electron Microscopy as well as XPS. In addition, data demonstrates that the material safely removes particulate contamination and finger oils from nanostructures such as the 300nm wide lines on diffraction gratings and similar submicron features on Si wafers. High power laser damage testing found no residue on the optical surfaces following dried film removal and YAG laser damage thresholds after cleaning on coated BK7 of 15J/cm2 at 20ns and 20Hz were unchanged. Additionally to these adhesion tunable polymer systems, nanotube and graphene doped, ESD free polymer strip coatings for surface protection, nanoreplication, cleaning and dust mitigation have also been developed. Our coatings have been successfully used on diverse surfaces like high power laser optics, the Hope Diamond in Washington DC, CCD s for the 520 megapixel Dark Energy Survey Camera being built at Fermilab and lithographically fabbed detector surfaces for the Cryogenic Dark Matter Search.

Neutral particle beam sensing and steering

DOEpatents

Maier, II, William B.; Cobb, Donald D.; Robiscoe, Richard T.

1991-01-01

The direction of a neutral particle beam (NPB) is determined by detecting Ly.alpha. radiation emitted during motional quenching of excited H(2S) atoms in the beam during movement of the atoms through a magnetic field. At least one detector is placed adjacent the beam exit to define an optical axis that intercepts the beam at a viewing angle to include a volume generating a selected number of photons for detection. The detection system includes a lens having an area that is small relative to the NPB area and a pixel array located in the focal plane of the lens. The lens viewing angle and area pixel array are selected to optimize the beam tilt sensitivity. In one embodiment, two detectors are placed coplanar with the beam axis to generate a difference signal that is insensitive to beam variations other than beam tilt.

Preparation and crystal structure of K/sub 2/Nb/sub 2/As/sub 2/O/sub 11/

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

Faouzi Zid, M.; Jouini, T.; Juoini, N.

1988-06-01

K/sup 2/Nb/sub 2/As/sub 2/O/sub 11/ crystallizes in the monoclinic system, space group P21/a, with a = 10.342(6), b = 10.446(5), c = 9.971(4) A, ..beta.. = 96.72(4)/sup 0/, M = 589.86, V = 1069.8(5) A/sup 3/, Z = 4, rho = 3.67 g cm/sup -1/. The crystal structure was refined (105 variables) from 1782 independent reflections collected on a Philips PW 1100 automatic diffractometer with AgK anti ..cap alpha.. radiation. The final R index and weighted R/sub w/ index are 0.058 and 0.056, respectively. The structure consists of NbO/sub 6/ octahedra and AsO/sub 4/ tetrahedra sharing vertices, forming infinite chainsmore » (NbO/sub 6/-AsO/sub 4/)infinity parallel to the a axis. Two chains are linked together by Nb-O-Nb and Nb-O-As bonds. These double chains are connected by vertices, forming a three-dimensional network. The potassium atoms are located in tunnels parallel to the a axis.« less

75 FR 26274 - Notice of Lodging of Consent Decree Pursuant To the Clean Water Act

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-11

... DEPARTMENT OF JUSTICE Notice of Lodging of Consent Decree Pursuant To the Clean Water Act Notice... Section 309(b) and (d) of the Clean Water Act, 33 U.S.C. 1319(b) and (d), and for violations of Section 301 (a) of the Clean Water Act, 33 U.S.C. 1311(a). The Complaint alleges that Defendant is liable for...

40 CFR Appendix A to Subpart T of... - Test of Solvent Cleaning Procedures

Code of Federal Regulations, 2013 CFR

2013-07-01

... solvent cleaning machine? A. When they are clean B. At any time C. When dripping stops D. Either A or C is.... How do you ensure that parts enter and exit the solvent cleaning machine at the speed required in the.... Measure the time it takes the parts to travel a measured distance. ___ 3. Identify the sources of air...

Combined effects of androgen anabolic steroids and physical activity on the hypothalamic-pituitary-gonadal axis.

PubMed

Hengevoss, Jonas; Piechotta, Marion; Müller, Dennis; Hanft, Fabian; Parr, Maria Kristina; Schänzer, Wilhelm; Diel, Patrick

2015-06-01

Analysing effects of pharmaceutical substances and training on feedback mechanisms of the hypothalamic-pituitary-gonadal axis may be helpful to quantify the benefit of strategies preventing loss of muscle mass, and in the fight against doping. In this study we analysed combined effects of anabolic steroids and training on the hypothalamic-pituitary-gonadal axis. Therefore intact male Wistar rats were dose-dependently treated with metandienone, estradienedione and the selective androgen receptor modulator (SARM) S-1. In serum cortisol, testosterone, 17β-estradiol (E2), prolactin, inhibin B, follicle-stimulating hormone (FSH), luteinizing hormone (LH), Insulin-like growth factor 1 (IGF-1), and thyroxine (T4) concentrations were determined. Six human volunteers were single treated with 1-androstenedione. In addition abusing and clean body builders were analysed. Serum concentrations of inhibin B, IGF-1, cortisol, prolactin, T4, thyroid-stimulating hormone (TSH), testosterone and LH were determined. In rats, administration of metandienone, estradienedione and S-1 resulted in an increase of muscle fiber diameter. Metandienone and estradienedione but not S-1 administration significantly decreases LH and inhibin B serum concentration. Administration of estradienedione resulted in an increase of E2 and S-1 in an increase of cortisol. Single administration of 1-androstenedione in humans decreased cortisol and inhibin B serum concentrations. LH was not affected. In abusing body builders a significantly decrease of LH, TSH and inhibin B and an increase of prolactin, IGF-1 and T4 was detected. In clean body builders only T4 and TSH were affected. Copyright © 2015 Elsevier Ltd. All rights reserved.

Saturn Ring

NASA Image and Video Library

2007-12-12

Like Earth, Saturn has an invisible ring of energetic ions trapped in its magnetic field. This feature is known as a "ring current." This ring current has been imaged with a special camera on Cassini sensitive to energetic neutral atoms. This is a false color map of the intensity of the energetic neutral atoms emitted from the ring current through a processed called charged exchange. In this process a trapped energetic ion steals and electron from cold gas atoms and becomes neutral and escapes the magnetic field. The Cassini Magnetospheric Imaging Instrument's ion and neutral camera records the intensity of the escaping particles, which provides a map of the ring current. In this image, the colors represent the intensity of the neutral emission, which is a reflection of the trapped ions. This "ring" is much farther from Saturn (roughly five times farther) than Saturn's famous icy rings. Red in the image represents the higher intensity of the particles, while blue is less intense. Saturn's ring current had not been mapped before on a global scale, only "snippets" or areas were mapped previously but not in this detail. This instrument allows scientists to produce movies (see PIA10083) that show how this ring changes over time. These movies reveal a dynamic system, which is usually not as uniform as depicted in this image. The ring current is doughnut shaped but in some instances it appears as if someone took a bite out of it. This image was obtained on March 19, 2007, at a latitude of about 54.5 degrees and radial distance 1.5 million kilometres (920,000 miles). Saturn is at the center, and the dotted circles represent the orbits of the moon's Rhea and Titan. The Z axis points parallel to Saturn's spin axis, the X axis points roughly sunward in the sun-spin axis plane, and the Y axis completes the system, pointing roughly toward dusk. The ion and neutral camera's field of view is marked by the white line and accounts for the cut-off of the image on the left. The image is an average of the activity over a (roughly) 3-hour period. http://photojournal.jpl.nasa.gov/catalog/PIA10094

Synthesis and crystal structure of a new aluminum-silicon-nitride phosphor containing boron, Ba5B2Al4Si32N52:Eu

NASA Astrophysics Data System (ADS)

Yoshimura, Fumitaka; Yamane, Hisanori; Nagasako, Makoto

2017-07-01

Single crystals of Ba5B2Al4Si32N52:Eu were grown on the wall of a boron nitride crucible by heating a starting mixture of binary nitrides at 2050 °C and a N2 pressure of 0.85 MPa. The fundamental reflections of X-ray diffraction (XRD) for the crystals were indexed with triclinic cell parameters, a=9.7879(11) Å, b=9.7920(11) Å, c=12.7226(15) Å, α=96.074(4)°, β=112.330(3)°, and γ=94.080(4)°. Streak lines were observed between the fundamental reflections in the direction of the c* axis in the oscillation XRD images and selected area electron diffraction (SAED) patterns, indicating stacking faults in the structure. The atomic images of stacking faults with a slip system of (0 0 1)[-1 1 0]/3, and displacement of a Ba atom layer with (0 0 1)[-1 -1 0]/6 were observed with a scanning transmission electron microscope (STEM). The models of the basic (normal-stacking) structure with space group P1 and local structures of the stacking faults are herein presented. The single crystals emitted blue light with a peak wavelength of 472 nm and a full width at half maximum of 78 nm under 365 nm excitation.

Crystal structure of octa-kis-(4-meth-oxy-pyridinium) bis-(4-meth-oxy-pyridine-κN)tetra-kis-(thio-cyanato-κN)ferrate(III) bis-[(4-meth-oxypyri-dine-κN)pentakis-(thio-cyanato-κN)ferrate(III)] hexa-kis-(thio-cyanato-κN)ferrate(III) with iron in three different octa-hedral coordination environments.

PubMed

Jochim, Aleksej; Jess, Inke; Näther, Christian

2018-03-01

The crystal structure of the title salt, (C 6 H 8 NO) 8 [Fe(NCS) 4 (C 6 H 7 NO) 2 ][Fe(NCS) 5 (C 6 H 7 NO)] 2 [Fe(NCS) 6 ], comprises three negatively charged octa-hedral Fe III complexes with different coordination environments in which the Fe III atoms are coordinated by a different number of thio-cyanate anions and 4-meth-oxy-pyridine ligands. Charge balance is achieved by 4-meth-oxy-pyridinium cations. The asymmetric unit consists of three Fe III cations, one of which is located on a centre of inversion, one on a twofold rotation axis and one in a general position, and ten thio-cyanate anions, two 4-meth-oxy-pyridine ligands and 4-meth-oxy-pyridinium cations (one of which is disordered over two sets of sites). Beside to Coulombic inter-actions between organic cations and the ferrate(III) anions, weak N-H⋯S hydrogen-bonding inter-actions involving the pyridinium N-H groups of the cations and the thio-cyanate S atoms of the complex anions are mainly responsible for the cohesion of the crystal structure.

Syntheses and crystal structures of two topologically related modifications of Cs(2)[(UO(2))(2)(MoO(4))(3)].

PubMed

Krivovichev, S V; Cahill, C L; Burns, P C

2002-01-14

Two polymorphs of Cs(2)(UO(2))(2)(MoO(4))(3) have been synthesized by hydrothermal (alpha-phase) and high-temperature (beta-phase) routes. Both were characterized by single-crystal X-ray diffraction: alpha-Cs(2)(UO(2))(2)(MoO(4))(3), orthorhombic, Pna2(1), a = 20.4302(15) A, b = 8.5552(7) A, c = 9.8549(7) A, Z = 4; beta-Cs(2)(UO(2))(2)(MoO(4))(3), tetragonal, P4(2)/n, a = 10.1367(8) A, c = 16.2831(17) A, Z = 4. The structures of both phases consist of linked UO(7) pentagonal bipyramids and MoO(4) tetrahedra: alpha-Cs(2)(UO(2))(2)(MoO(4))(3) is a framework compound with large channels parallel to the c axis. Two cesium sites are located in these channels and are coordinated by 8 and 10 oxygen atoms. The structure of beta-Cs(2)(UO(2))(2)(MoO(4))(3) contains corrugated [(UO(2))(2)(MoO(4))(3)] sheets that are parallel to (001). The cesium cations are located between the sheets and are coordinated by eight oxygen atoms. The structures are topologically related; both can be described in terms of chains of 5-connected UO(7) pentagonal bipyramids and 3- and 4-connected MoO(4) tetrahedra.

Evaluation of the optical characteristics of c-axis oriented zinc oxide thin films grown by sol gel spin coating technique

NASA Astrophysics Data System (ADS)

Baisakh, K.; Behera, S.; Pati, S.

2018-03-01

In this work we have systematically studied the optical characteristics of synthesized wurzite zinc oxide thin films exhibiting (002) orientation. Using sol gel spin coating technique zinc oxide thin films are grown on pre cleaned fused quartz substrates. Structural properties of the films are studied using X-ray diffraction analysis. Micro structural analysis and thickness of the grown samples are analyzed using field emission scanning electron microscopy. With an aim to investigate the optical characteristics of the grown zinc oxide thin films the transmission and reflection spectra are evaluated in the ultraviolet-visible (UV-VIS) range. Using envelope method, the refractive index, extinction coefficient, absorption coefficient, band gap energy and the thickness of the synthesized films are estimated from the recorded UV-VIS spectra. An attempt has also been made to study the influence of crystallographic orientation on the optical characteristics of the grown films.

Thickness and Elasticity of Gram-Negative Murein Sacculi Measured by Atomic Force Microscopy

PubMed Central

Yao, X.; Jericho, M.; Pink, D.; Beveridge, T.

1999-01-01

Atomic force microscopy was used to measure the thickness of air-dried, collapsed murein sacculi from Escherichia coli K-12 and Pseudomonas aeruginosa PAO1. Air-dried sacculi from E. coli had a thickness of 3.0 nm, whereas those from P. aeruginosa were 1.5 nm thick. When rehydrated, the sacculi of both bacteria swelled to double their anhydrous thickness. Computer simulation of a section of a model single-layer peptidoglycan network in an aqueous solution with a Debye shielding length of 0.3 nm gave a mass distribution full width at half height of 2.4 nm, in essential agreement with these results. When E. coli sacculi were suspended over a narrow groove that had been etched into a silicon surface and the tip of the atomic force microscope used to depress and stretch the peptidoglycan, an elastic modulus of 2.5 × 107 N/m2 was determined for hydrated sacculi; they were perfectly elastic, springing back to their original position when the tip was removed. Dried sacculi were more rigid with a modulus of 3 × 108 to 4 × 108 N/m2 and at times could be broken by the atomic force microscope tip. Sacculi aligned over the groove with their long axis at right angles to the channel axis were more deformable than those with their long axis parallel to the groove axis, as would be expected if the peptidoglycan strands in the sacculus were oriented at right angles to the long cell axis of this gram-negative rod. Polar caps were not found to be more rigid structures but collapsed to the same thickness as the cylindrical portions of the sacculi. The elasticity of intact E. coli sacculi is such that, if the peptidoglycan strands are aligned in unison, the interstrand spacing should increase by 12% with every 1 atm increase in (turgor) pressure. Assuming an unstressed hydrated interstrand spacing of 1.3 nm (R. E. Burge, A. G. Fowler, and D. A. Reaveley, J. Mol. Biol. 117:927–953, 1977) and an internal turgor pressure of 3 to 5 atm (or 304 to 507 kPa) (A. L. Koch, Adv. Microbial Physiol. 24:301–366, 1983), the natural interstrand spacing in cells would be 1.6 to 2.0 nm. Clearly, if large macromolecules of a diameter greater than these spacings are secreted through this layer, the local ordering of the peptidoglycan must somehow be disrupted. PMID:10559150

Determination of Structures and Energetics of Small- and Medium-Sized One-Carbon-Bridged Twisted Amides using ab Initio Molecular Orbital Methods: Implications for Amidic Resonance along the C-N Rotational Pathway.

PubMed

Szostak, Roman; Aubé, Jeffrey; Szostak, Michal

2015-08-21

Twisted amides containing nitrogen at the bridgehead position are attractive practical prototypes for the investigation of the electronic and structural properties of nonplanar amide linkages. Changes that occur during rotation around the N-C(O) axis in one-carbon-bridged twisted amides have been studied using ab initio molecular orbital methods. Calculations at the MP2/6-311++G(d,p) level performed on a set of one-carbon-bridged lactams, including 20 distinct scaffolds ranging from [2.2.1] to [6.3.1] ring systems, with the C═O bond on the shortest bridge indicate significant variations in structures, resonance energies, proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrared frequencies that reflect structural changes corresponding to the extent of resonance stabilization during rotation along the N-C(O) axis. The results are discussed in the context of resonance theory and activation of amides toward N-protonation (N-activation) by distortion. This study demonstrates that one-carbon-bridged lactams-a class of readily available, hydrolytically robust twisted amides-are ideally suited to span the whole spectrum of the amide bond distortion energy surface. Notably, this study provides a blueprint for the rational design and application of nonplanar amides in organic synthesis. The presented findings strongly support the classical amide bond resonance model in predicting the properties of nonplanar amides.

SrFe1‑xMoxO2+δ : parasitic ferromagnetism in an infinite-layer iron oxide with defect structures induced by interlayer oxygen

NASA Astrophysics Data System (ADS)

Guo, Jianhui; Shi, Lei; Zhao, Jiyin; Wang, Yang; Yuan, Xueyou; Li, Yang; Wu, Liang

2018-04-01

The recent discovered compound SrFeO2 is an infinite-layer-structure iron oxide with unusual square-planar coordination of Fe2+ ions. In this study, SrFe1‑xMoxO2+δ (x < 0.12) is obtained by crystal transformation from SrFe1‑xMoxO3‑δ perovskite via low-temperature (≤380 °C) topotactic reduction. The parasitic ferromagnetism of the compound and its relationship to the defect structures are investigated. It is found that substitution of high-valent Mo6+ for Fe2+ results in excess oxygen anions O2‑ inserted at the interlayer sites for charge compensation, which further causes large atomic displacements along the c-axis. Due to the robust but flexible Fe-O-Fe framework, the samples are well crystallized within the ab-plane, but are significantly poorer crystallized along the c-axis. Defect structures including local lattice distortions and edge dislocations responsible for the lowered crystallinity are observed by high resolution transmission electron microscopy. Both the magnetic measurements and electron spin resonance spectra provide the evidence of a parasitic ferromagnetism (FM). The week FM interaction originated from the imperfect antiferromagnetic (AFM) ordering could be ascribed to the introduction of uncompensated magnetic moments due to substitution of Mo6+ (S = 0) for Fe2+ (S = 2) and the canted/frustrated spins resulted from defect structures.

Hydride vapor phase epitaxy of high structural perfection thick AlN layers on off-axis 6H-SiC

NASA Astrophysics Data System (ADS)

Volkova, Anna; Ivantsov, Vladimir; Leung, Larry

2011-01-01

The employment of more than 10 μm thick AlN epilayers on SiC substrates for AlGaN/GaN high-electron-mobility transistors (HEMTs) substantially raises their performance in high-power energy-efficient amplifiers for 4G wireless mobile stations. In this paper, structural properties and surface morphology of thick AlN epilayers deposited by hydride vapor phase epitaxy (HVPE) on off-axis conductive 6H-SiC substrates are reported. The epilayers were examined in detail by high-resolution X-ray diffraction (XRD), atomic force microscopy (AFM), Nomarski differential interference contrast (DIC), scanning electron microscopy (SEM), and selective wet chemical etching. At optimal substrate preparation and growth conditions, a full width at half-maximum (FWHM) of the XRD rocking curve (RC) for the symmetric (00.2) reflex was very close to that of the substrate (less than 40 arcsec) suggesting low screw dislocation density in the epilayer (˜10 6 cm -2) and small in-plane tilt misorientation. Reciprocal space mapping around asymmetric reflexes and measured lattice parameters indicated a fully relaxed state of the epilayers. The unit-cell-high stepped areas of the epilayers with 0.5 nm root mean square (RMS) roughness over 1×1 μm 2 scan were alternated with step-bunching instabilities up to 350 nm in height. Low warp of the substrates makes them suitable for precise epitaxy of HEMT structures.

Compact atom interferometer using single laser

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-06-01

A typical atom interferometer requires vastly different laser frequencies at different stages of operation, e.g., near resonant light for laser cooling and far detuned light for atom optics, such that multiple lasers are typically employed. The number of laser units constrains the achievable minimum size and power in practical devices for resource critical environments such as space. We demonstrate a compact atom interferometer accelerometer operated by a single diode laser. This is achieved by dynamically changing the laser output frequency in GHz range while maintaining spectroscopic reference to an atomic transition via a sideband generated by phase modulation. At the same time, a beam path sharing configuration is also demonstrated for a compact sensor head design, in which atom interferometer beams share the same path as that of the cooling beam. This beam path sharing also significantly simplifies three-axis atomic accelerometry in microgravity using single sensor head.

Highly c-axis-oriented monocrystalline Pb(Zr, Ti)O₃ thin films on si wafer prepared by fast cooling immediately after sputter deposition.

PubMed

Yoshida, Shinya; Hanzawa, Hiroaki; Wasa, Kiyotaka; Esashi, Masayoshi; Tanaka, Shuji

2014-09-01

We successfully developed sputter deposition technology to obtain a highly c-axis-oriented monocrystalline Pb(Zr, Ti)O3 (PZT) thin film on a Si wafer by fast cooling (~-180°C/min) of the substrate after deposition. The c-axis orientation ratio of a fast-cooled film was about 90%, whereas that of a slow-cooled (~-40°C/min) film was only 10%. The c-axis-oriented monocrystalline Pb(Zr0.5, Ti0.5)O3 films showed reasonably large piezoelectric coefficients, e(31,f) = ~-11 C/m(2), with remarkably small dielectric constants, ϵ(r) = ~220. As a result, an excellent figure of merit (FOM) was obtained for piezoelectric microelectromechanical systems (MEMS) such as a piezoelectric gyroscope. This c-axis orientation technology on Si will extend industrial applications of PZT-based thin films and contribute further to the development of piezoelectric MEMS.

The synthesis of graphene at different deposition time from palm oil via thermal chemical vapor deposition

NASA Astrophysics Data System (ADS)

Salifairus, M. J.; Soga, T.; Alrokayan, Salman A. H.; Khan, Haseeb A.; Rusop, M.

2018-05-01

The basic building of graphitic materials is graphene that can range from zero-dimensional to three-dimensional. Graphene is a single atomic layer of sp2 bonded carbon atoms. It becomes most potential new materials to replace silicon due to its fascinating properties. In this study, the graphene growth was observed at different deposition time. The 1cm x 1cm polycrystalline nickel substrate was cleaned by etching process. The palm oil, carbon source, was placed in the precursor furnace and the nickel substrate was placed in the second furnace (deposition furnace). The palm oil will mix with Argon and Hydrogen gas was used as carrier gas in the CVD under certain temperature and pressure to undergo pyrolysis process. The deposition temperature was set at 900 °C and the deposition time was varied from 5 - 60 minutes. The graphene was growth at ambient pressure in the CVD system. Raman spectrometer and atomic force microscopy revealed the structural properties and surface topography of the grapheme on the nickel substrate. The D, G and 2D band appear approximately at 1378 cm-1, 1580 cm-1 and 2696 cm-1. It can be concluded that the graphene has successfully synthesized at different deposition time.

Water co-catalyzed selective dehydrogenation of methanol to formaldehyde and hydrogen

NASA Astrophysics Data System (ADS)

Shan, Junjun; Lucci, Felicia R.; Liu, Jilei; El-Soda, Mostafa; Marcinkowski, Matthew D.; Allard, Lawrence F.; Sykes, E. Charles H.; Flytzani-Stephanopoulos, Maria

2016-08-01

The non-oxidative dehydrogenation of methanol to formaldehyde is considered a promising method to produce formaldehyde and clean hydrogen gas. Although Cu-based catalysts have an excellent catalytic activity in the oxidative dehydrogenation of methanol, metallic Cu is commonly believed to be unreactive for the dehydrogenation of methanol in the absence of oxygen adatoms or oxidized copper. Herein we show that metallic Cu can catalyze the dehydrogenation of methanol in the absence of oxygen adatoms by using water as a co-catalyst both under realistic reaction conditions using silica-supported PtCu nanoparticles in a flow reactor system at temperatures below 250 °C, and in ultra-high vacuum using model PtCu(111) catalysts. Adding small amounts of isolated Pt atoms into the Cu surface to form PtCu single atom alloys (SAAs) greatly enhances the dehydrogenation activity of Cu. Under the same reaction conditions, the yields of formaldehyde from PtCu SAA nanoparticles are more than one order of magnitude higher than on the Cu nanoparticles, indicating a significant promotional effect of individual, isolated Pt atoms. Moreover, this study also shows the unexpected role of water in the activation of methanol. Water, a catalyst for methanol dehydrogenation at low temperatures, becomes a reactant in the methanol steam reforming reactions only at higher temperatures over the same metal catalyst.

Crystal structure of bis­[tetra­kis­(tri­phenyl­phosphane-κP)silver(I)] (nitrilo­tri­acetato-κ4 N,O,O′,O′′)(tri­phenyl­phosphane-κP)argentate(I) with an unknown amount of methanol as solvate

PubMed Central

Noll, Julian; Korb, Marcus; Lang, Heinrich

2016-01-01

The structure of the title compound, [Ag(C18H15P)4]2[Ag(C6H6NO6)(C18H15P)], exhibits trigonal (P-3) symmetry, with a C 3 axis through all three complex ions, resulting in an asymmetric unit that contains one third of the atoms present in the formula unit. The formula unit thus contains two of the cations, one anion and disordered mol­ecules of methanol as the packing solvent. Attempts to refine the solvent model were unsuccessful, indicating uninter­pretable disorder. Thus, the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18] was applied, accounting for 670 electrons per unit cell, representing approximately 18 mol­ecules of methanol in the formula unit. The stated crystal data for M r, μ etc do not take these into account. PMID:27006796

Anisotropic charge transport in large single crystals of π-conjugated organic molecules.

PubMed

Hourani, Wael; Rahimi, Khosrow; Botiz, Ioan; Koch, Felix Peter Vinzenz; Reiter, Günter; Lienerth, Peter; Heiser, Thomas; Bubendorff, Jean-Luc; Simon, Laurent

2014-05-07

The electronic properties of organic semiconductors depend strongly on the nature of the molecules, their conjugation and conformation, their mutual distance and the orientation between adjacent molecules. Variations of intramolecular distances and conformation disturb the conjugation and perturb the delocalization of charges. As a result, the mobility considerably decreases compared to that of a covalently well-organized crystal. Here, we present electrical characterization of large single crystals made of the regioregular octamer of 3-hexyl-thiophene (3HT)8 using a conductive-atomic force microscope (C-AFM) in air. We find a large anisotropy in the conduction with charge mobility values depending on the crystallographic orientation of the single crystal. The smaller conduction is in the direction of π-π stacking (along the long axis of the single crystal) with a mobility value in the order of 10(-3) cm(2) V(-1) s(-1), and the larger one is along the molecular axis (in the direction normal to the single crystal surface) with a mobility value in the order of 0.5 cm(2) V(-1) s(-1). The measured current-voltage (I-V) curves showed that along the molecular axis, the current followed an exponential dependence corresponding to an injection mode. In the π-π stacking direction, the current exhibits a space charge limited current (SCLC) behavior, which allows us to estimate the charge carrier mobility.

Toward the Atomic-Level Mass Analysis of Biomolecules by the Scanning Atom Probe.

PubMed

Nishikawa, Osamu; Taniguchi, Masahiro

2017-04-01

In 1994, a new type of atom probe instrument, named the scanning atom probe (SAP), was proposed. The unique feature of the SAP is the introduction of a small extraction electrode, which scans over a specimen surface and confines the high field, required for field evaporation of surface atoms in a small space, between the specimen and the electrode. Thus, the SAP does not require a sharp specimen tip. This indicates that the SAP can mass analyze the specimens which are difficult to form in a sharp tip, such as organic materials and biomolecules. Clean single wall carbon nanotubes (CNT), made by high-pressure carbon monoxide process are found to be the best substrates for biomolecules. Various amino acids and dipeptide biomolecules were successfully mass analyzed, revealing characteristic clusters formed by strongly bound atoms in the specimens. The mass analysis indicates that SAP analysis of biomolecules is not only qualitative, but also quantitative.

Isotopic Shift of Atom-Dimer Efimov Resonances in K-Rb Mixtures: Critical Effect of Multichannel Feshbach Physics.

PubMed

Kato, K; Wang, Yujun; Kobayashi, J; Julienne, P S; Inouye, S

2017-04-21

Multichannel Efimov physics is investigated in ultracold heteronuclear admixtures of K and Rb atoms. We observe a shift in the scattering length where the first atom-dimer resonance appears in the ^{41}K-^{87}Rb system relative to the position of the previously observed atom-dimer resonance in the ^{40}K-^{87}Rb system. This shift is well explained by our calculations with a three-body model including van der Waals interactions, and, more importantly, multichannel spinor physics. With only minor differences in the atomic masses of the admixtures, the shift in the atom-dimer resonance positions can be cleanly ascribed to the isolated and overlapping Feshbach resonances in the ^{40}K-^{87}Rb and ^{41}K-^{87}Rb systems, respectively. Our study demonstrates the role of multichannel Feshbach physics in determining Efimov resonances in heteronuclear three-body systems.

76 FR 53423 - Notice of Intent To Prepare an Environmental Impact Statement/Environmental Impact Report for the...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-26

... Section 404 of the Clean Water Act (33 U.S.C. 1344), for the proposed Southport Sacramento River Early...). USACE also has authority under Section 404 of the Clean Water Act (33 U.S.C. 1344) over activities... of the Clean Water Act (33 U.S.C. 1344) over activities involving the discharge of dredged or fill...