Magnetorheological finishing of chemical-vapor deposited zinc sulfide via chemically and mechanically modified fluids

DOE PAGES

Salzman, Sivan; Romanofsky, Henry J.; Giannechini, Lucca J.; ...

2016-02-19

In this study, we describe the anisotropy in the material removal rate (MRR) of the polycrystalline, chemical-vapor deposited zinc sulfide (ZnS).We define the polycrystalline anisotropy via microhardness and chemical erosion tests for four crystallographic orientations of ZnS: (100), (110), (111), and (311). Anisotropy in the MRR was studied under magnetorheological finishing (MRF) conditions. Three chemically and mechanically modified magnetorheological (MR) fluids at pH values of 4, 5, and 6 were used to test the MRR variations among the four single-crystal planes. When polishing the single-crystal planes and the polycrystalline with pH 5 and pH 6MR fluids, variations were found inmore » the MRR among the four single-crystal planes and surface artifacts were observed on the polycrystalline material. When polishing the single-crystal planes and the polycrystalline with the modified MR fluid at pH 4, however, minimal variation was observed in the MRR among the four orientations and a reduction in surface artifacts was achieved on the polycrystalline material.« less

Single crystals of metal solid solutions

NASA Technical Reports Server (NTRS)

Miller, J. F.; Austin, A. E.; Richard, N.; Griesenauer, N. M.; Moak, D. P.; Mehrabian, M. R.; Gelles, S. H.

1974-01-01

The following definitions were sought in the research on single crystals of metal solid solutions: (1) the influence of convection and/or gravity present during crystallization on the substructure of a metal solid solution; (2) the influence of a magnetic field applied during crystallization on the substructure of a metal solid solution; and (3) requirements for a space flight experiment to verify the results. Growth conditions for the selected silver-zinc alloy system are described, along with pertinent technical and experimental details of the project.

Research support for cadmium telluride crystal growth

NASA Technical Reports Server (NTRS)

Rosenberger, Franz

1995-01-01

The growth of single crystals of zinc selenide was carried out by both closed ampoule physical vapor transport and effusive ampoule physical vapor transport (EAPVT). The latter technique was shown to be a much more efficient method for the seeded growth of zinc selenide, resulting in higher transport rates. Furthermore, EAPVT work on CdTe has shown that growth onto (n 11) seeds is advantageous for obtaining reduced twinning and defect densities in II-VI sphalerite materials.

Conversion of broadband IR radiation and structural disorder in lithium niobate single crystals with low photorefractive effect

NASA Astrophysics Data System (ADS)

Litvinova, Man Nen; Syuy, Alexander V.; Krishtop, Victor V.; Pogodina, Veronika A.; Ponomarchuk, Yulia V.; Sidorov, Nikolay V.; Gabain, Aleksei A.; Palatnikov, Mikhail N.; Litvinov, Vladimir A.

2016-11-01

The conversion of broadband IR radiation when the noncritical phase matching condition is fulfilled in lithium niobate (LiNbO3) single crystals with stoichiometric (R = Li/Nb = 1) and congruent (R = 0.946) compositions, as well as in congruent single crystals doped with zinc has been investigated. It is shown that the spectrum parameters of converted radiation, such as the conversion efficiency, spectral width and position of maximum, depend on the ordering degree of structural units of the cation sublattice along the polar axis of crystal.

Inclusion free cadmium zinc tellurium and cadmium tellurium crystals and associated growth method

DOEpatents

Bolotnikov, Aleskey E [South Setauket, NY; James, Ralph B [Ridge, NY

2010-07-20

The present disclosure provides systems and methods for crystal growth of cadmium zinc tellurium (CZT) and cadmium tellurium (CdTe) crystals with an inverted growth reactor chamber. The inverted growth reactor chamber enables growth of single, large, high purity CZT and CdTe crystals that can be used, for example, in X-ray and gamma detection, substrates for infrared detectors, or the like. The inverted growth reactor chamber enables reductions in the presence of Te inclusions, which are recognized as an important limiting factor in using CZT or CdTe as radiation detectors. The inverted growth reactor chamber can be utilized with existing crystal growth techniques such as the Bridgman crystal growth mechanism and the like. In an exemplary embodiment, the inverted growth reactor chamber is a U-shaped ampoule.

Origin of green luminescence in hydrothermally grown ZnO single crystals

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

Čížek, J., E-mail: jakub.cizek@mff.cuni.cz; Hruška, P.; Melikhova, O.

2015-06-22

Combining photoluminescence and positron annihilation studies of hydrothermally grown ZnO crystals with stoichiometry varied by controlled annealing enabled us to clarify the origin of green luminescence. It was found that green luminescence in ZnO has multiple origins and consists of a band at 2.3(1) eV due to recombination of electrons of the conduction band by zinc vacancy acceptors coupled with hydrogen and a band at 2.47(2) eV related to oxygen vacancies. The as-grown ZnO crystals contain zinc vacancies associated with hydrogen and exhibit a green luminescence at 2.3(1) eV. Annealing in Zn vapor removed zinc vacancies and introduced oxygen vacancies.more » This led to disappearance of the green luminescence band at 2.3(1) eV and appearance of a green emission at higher energy of 2.47(2) eV. Moreover, the color of the crystal was changed from colorless to dark red. In contrast, annealing of the as-grown crystal in Cd vapor did not remove zinc vacancies and did not cause any significant change of green luminescence nor change in coloration.« less

Ultrasonic Determination of Combinations of Third-Order Elastic Constants of Small Cubic Single Crystals

DTIC Science & Technology

1981-05-01

crystals Cesium cadmium fluoride Ultrasonic wave propagation Potassium zinc fluoride Nonlinear acoustics 20. A’?S1 RACT (Continue on reverse side If...is the stray capacitance of the detector, L is the inductance of the wire leading from the banana jack to the BNC connector (shown in Figure 111-2). Z...The samples on which measurements were made included [lO0] and [1111 copper samples, a sample of potassium zinc fluoride (KZnF 3 ) and a sample of

Synthesis aspects, structural, spectroscopic, antimicrobial and room temperature ferromagnetism of zinc iodide complex with Schiff based ligand

NASA Astrophysics Data System (ADS)

Shakila, K.; Kalainathan, S.

2015-01-01

In this paper, we report the successful growth of complex compound of zinc iodide with thiocarbamide by slow evaporation method. The single crystal XRD study reveals that the crystal belongs to monoclinic system with centrosymmetric space group and powder XRD analysis shows that the perfect crystalline nature of the crystal. The presence of functional group and element were confirmed from FT-IR and EDAX analysis. Optical absorbance of the grown crystal was studied by UV-Vis spectrophotometer. The optical constants were calculated from the optical absorbance data such as refractive index (n), extinction coefficient (K) and reflectance (R). The optical band gap (Eg) of thiocarbamide zinc iodide crystal is 4.22 eV. The magnetic properties of grown crystal have been determined by Vibrating Sample Magnetometry (VSM). Room temperature magnetization revealed a ferromagnetic behaviour for the grown crystal. The antibacterial and antifungal activities of the title compound were performed by well diffusion method and MIC method against the standard bacteria like Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia and against fungus like Aspergillus niger, Rhizopus sps and Penicillium sps. Thermal behaviour of the crystal has been investigated using thermogravimetric analysis (TGA) and differential thermal analysis (DTA).

Self-Phase-Matched Second-Harmonic and White-Light Generation in a Biaxial Zinc Tungstate Single Crystal

PubMed Central

Osewski, Pawel; Belardini, Alessandro; Petronijevic, Emilija; Centini, Marco; Leahu, Grigore; Diduszko, Ryszard; Pawlak, Dorota A.; Sibilia, Concita

2017-01-01

Second-order nonlinear optical materials are used to generate new frequencies by exploiting second-harmonic generation (SHG), a phenomenon where a nonlinear material generates light at double the optical frequency of the input beam. Maximum SHG is achieved when the pump and the generated waves are in phase, for example through birefringence in uniaxial crystals. However, applying these materials usually requires a complicated cutting procedure to yield a crystal with a particular orientation. Here we demonstrate the first example of phase matching under the normal incidence of SHG in a biaxial monoclinic single crystal of zinc tungstate. The crystal was grown by the micro-pulling-down method with the (102) plane perpendicular to the growth direction. Additionally, at the same time white light was generated as a result of stimulated Raman scattering and multiphoton luminescence induced by higher-order effects such as three-photon luminescence enhanced by cascaded third-harmonic generation. The annealed crystal offers SHG intensities approximately four times larger than the as grown one; optimized growth and annealing conditions may lead to much higher SHG intensities. PMID:28338074

Self-Phase-Matched Second-Harmonic and White-Light Generation in a Biaxial Zinc Tungstate Single Crystal

NASA Astrophysics Data System (ADS)

Osewski, Pawel; Belardini, Alessandro; Petronijevic, Emilija; Centini, Marco; Leahu, Grigore; Diduszko, Ryszard; Pawlak, Dorota A.; Sibilia, Concita

2017-03-01

Second-order nonlinear optical materials are used to generate new frequencies by exploiting second-harmonic generation (SHG), a phenomenon where a nonlinear material generates light at double the optical frequency of the input beam. Maximum SHG is achieved when the pump and the generated waves are in phase, for example through birefringence in uniaxial crystals. However, applying these materials usually requires a complicated cutting procedure to yield a crystal with a particular orientation. Here we demonstrate the first example of phase matching under the normal incidence of SHG in a biaxial monoclinic single crystal of zinc tungstate. The crystal was grown by the micro-pulling-down method with the (102) plane perpendicular to the growth direction. Additionally, at the same time white light was generated as a result of stimulated Raman scattering and multiphoton luminescence induced by higher-order effects such as three-photon luminescence enhanced by cascaded third-harmonic generation. The annealed crystal offers SHG intensities approximately four times larger than the as grown one; optimized growth and annealing conditions may lead to much higher SHG intensities.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate—Part I: Cu(II)—a case of orthorhombic symmetry

NASA Astrophysics Data System (ADS)

Sambasiva Rao, P.; Rajendiran, T. M.; Venkatesan, R.; Madhu, N.; Chandrasekhar, A. V.; Reddy, B. J.; Reddy, Y. P.; Ravikumar, R. V. S. S. N.

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are gxx=2.188, gyy=2.032, gzz=2.373, Axx=50 G, Ayy=65.0 G and Azz=80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

Synthesis aspects, structural, spectroscopic, antimicrobial and room temperature ferromagnetism of zinc iodide complex with Schiff based ligand.

PubMed

Shakila, K; Kalainathan, S

2015-01-25

In this paper, we report the successful growth of complex compound of zinc iodide with thiocarbamide by slow evaporation method. The single crystal XRD study reveals that the crystal belongs to monoclinic system with centrosymmetric space group and powder XRD analysis shows that the perfect crystalline nature of the crystal. The presence of functional group and element were confirmed from FT-IR and EDAX analysis. Optical absorbance of the grown crystal was studied by UV-Vis spectrophotometer. The optical constants were calculated from the optical absorbance data such as refractive index (n), extinction coefficient (K) and reflectance (R). The optical band gap (Eg) of thiocarbamide zinc iodide crystal is 4.22 eV. The magnetic properties of grown crystal have been determined by Vibrating Sample Magnetometry (VSM). Room temperature magnetization revealed a ferromagnetic behaviour for the grown crystal. The antibacterial and antifungal activities of the title compound were performed by well diffusion method and MIC method against the standard bacteria like Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia and against fungus like Aspergillus niger, Rhizopus sps and Penicillium sps. Thermal behaviour of the crystal has been investigated using thermogravimetric analysis (TGA) and differential thermal analysis (DTA). Copyright © 2014. Published by Elsevier B.V.

Friction and wear of single-crystal manganese-zinc ferrite

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1979-01-01

Sliding friction experiments were conducted with single crystal manganese-zinc ferrite in contact with itself and with transition metals. Results indicate mating highest atomic density directions (110) on matched crystallographic planes exhibit the lowest coefficient of friction, indicating that direction is important in the friction behavior of ferrite. Matched parallel high atomic density planes and crystallographic directions at the interface exhibit low coefficients of friction. The coefficients of friction for ferrite in contact with various metals are related to the relative chemical activity of these metals. The more active the metal, the higher the coefficient of friction. Cracking and the formation of hexagon- and rectangular-shaped platelet wear debris due to cleavages of (110) planes are observed on the ferrite surfaces as a result of sliding.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate--part I: Cu(II)--a case of orthorhombic symmetry.

PubMed

Sambasiva Rao, P; Rajendiran, T M; Venkatesan, R; Madhu, N; Chandrasekhar, A V; Reddy, B J; Reddy, Y P; Ravikumar, R V

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are g(xx) = 2.188, g(yy) = 2.032, g(zz) = 2.373, Axx = 50 G, Ayy = 65.0 G and Azz = 80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

Formation of Isolated Zn Vacancies in ZnO Single Crystals by Absorption of Ultraviolet Radiation: A Combined Study Using Positron Annihilation, Photoluminescence, and Mass Spectroscopy

NASA Astrophysics Data System (ADS)

Khan, Enamul H.; Weber, Marc H.; McCluskey, Matthew D.

2013-07-01

Positron annihilation spectra reveal isolated zinc vacancy (VZn) creation in single-crystal ZnO exposed to 193-nm radiation at 100mJ/cm2 fluence. The appearance of a photoluminescence excitation peak at 3.18 eV in irradiated ZnO is attributed to an electronic transition from the VZn acceptor level at ˜100meV to the conduction band. The observed VZn density profile and hyperthermal Zn+ ion emission support zinc vacancy-interstitial Frenkel pair creation by exciting a wide 6.34 eV Zn-O antibonding state at 193-nm photon—a novel photoelectronic process for controlled VZn creation in ZnO.

Formation of isolated Zn vacancies in ZnO single crystals by absorption of ultraviolet radiation: a combined study using positron annihilation, photoluminescence, and mass spectroscopy.

PubMed

Khan, Enamul H; Weber, Marc H; McCluskey, Matthew D

2013-07-05

Positron annihilation spectra reveal isolated zinc vacancy (V(Zn)) creation in single-crystal ZnO exposed to 193-nm radiation at 100 mJ/cm(2) fluence. The appearance of a photoluminescence excitation peak at 3.18 eV in irradiated ZnO is attributed to an electronic transition from the V(Zn) acceptor level at ~100 meV to the conduction band. The observed V(Zn) density profile and hyperthermal Zn(+) ion emission support zinc vacancy-interstitial Frenkel pair creation by exciting a wide 6.34 eV Zn-O antibonding state at 193-nm photon-a novel photoelectronic process for controlled V(Zn) creation in ZnO.

Sonication-assisted synthesis of a new cationic zinc nitrate complex with a tetradentate Schiff base ligand: Crystal structure, Hirshfeld surface analysis and investigation of different parameters influence on morphological properties.

PubMed

Mousavi, S A; Montazerozohori, M; Masoudiasl, A; Mahmoudi, G; White, J M

2018-09-01

A nanostructured cationic zinc nitrate complex with a formula of [ZnLNO 3 ]NO 3 (where L = (N 2 E,N 2' E)-N 1 ,N 1' -(ethane-1,2-diyl)bis(N 2 -((E)-3-phenylallylidene)ethane-1,2-diamine)) was prepared by sonochemical process and characterized by single crystal X-ray crystallography, scanning electron microscopy (SEM), FT-IR and NMR spectroscopy and X-ray powder diffraction (XRPD). The X-ray analysis demonstrates the formation of a cationic complex that metal center is five-coordinated by four nitrogen atom from Schiff base ligand and one oxygen atom from nitrate group. The crystal packing analysis demonstrates the essential role of the nitrate groups in the organization of supramolecular structure. The morphology and size of ultrasound-assisted synthesized zinc nitrate complex have been investigated using scanning electron microscopy (SEM) by changing parameters such as the concentration of initial reactants, the sonication power and reaction temperature. In addition the calcination of zinc nitrate complex in air atmosphere led to production of zinc oxide nanoparticles. Copyright © 2018. Published by Elsevier B.V.

Beryllium, zinc and lead single crystals as a thermal neutron monochromators

NASA Astrophysics Data System (ADS)

Adib, M.; Habib, N.; Bashter, I. I.; Morcos, H. N.; El-Mesiry, M. S.; Mansy, M. S.

2015-03-01

The monochromatic features of Be, Zn and Pb single crystals are discussed in terms of orientation, mosaic spread, and thickness within the wavelength band from 0.04 up to 0.5 nm. A computer program MONO written in "FORTRAN-77", has been adapted to carry out the required calculations. Calculations show that a 5 mm thick of beryllium (HCP structure) single crystal cut along its (0 0 2) plane having 0.6° FWHM are the optimum parameters when it is used as a monochromator with high reflected neutron intensity from a thermal neutron flux. Furthermore, at wavelengths shorter than 0.16 nm it is free from the accompanying higher order ones. Zinc (HCP structure) has the same parameters, with intensity much less than the latter. The same features are seen with lead (FCC structure) cut along its (3 1 1) plane with less reflectivity than the former. However, Pb (3 1 1) is more preferable than others at neutron wavelengths ⩽ 0.1 nm, since the glancing angle (θ ∼ 20°) is more suitable to carry out diffraction experiments. For a cold neutron flux, the first-order neutrons reflected from beryllium is free from the higher orders up to 0.36 nm. While for Zn single crystal is up to 0.5 nm.

Hydrogen-related complexes in Li-diffused ZnO single crystals

NASA Astrophysics Data System (ADS)

Corolewski, Caleb D.; Parmar, Narendra S.; Lynn, Kelvin G.; McCluskey, Matthew D.

2016-07-01

Zinc oxide (ZnO) is a wide band gap semiconductor and a potential candidate for next generation white solid state lighting applications. In this work, hydrogen-related complexes in lithium diffused ZnO single crystals were studied. In addition to the well-known Li-OH complex, several other hydrogen defects were observed. When a mixture of Li2O and ZnO is used as the dopant source, zinc vacancies are suppressed and the bulk Li concentration is very high (>1019 cm-3). In that case, the predominant hydrogen complex has a vibrational frequency of 3677 cm-1, attributed to surface O-H species. When Li2CO3 is used, a structured blue luminescence band and O-H mode at 3327 cm-1 are observed at 10 K. These observations, along with positron annihilation measurements, suggest a zinc vacancy-hydrogen complex, with an acceptor level ˜0.3 eV above the valence-band maximum. This relatively shallow acceptor could be beneficial for p-type ZnO.

Friction and wear of single-crystal and polycrystalline maganese-zinc ferrite in contact with various metals

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1977-01-01

Sliding friction experiments were conducted with single-crystal (SCF) and hot-pressed polycrystalline (HPF) manganese-zinc ferrite in contact with various metals. Results indicate that the coefficients of friction for SCF and HPF are related to the relative chemical activity of those metals in high vacuum. The more active the metal, the higher the coefficient of friction. The coefficients of friction for both SCF and HPF were the same and much higher in vacuum than in argon at atmospheric pressure. All the metals tested transferred to the surface of both SCF and HPF in sliding. Both SCF and HPF exhibited cracking and fracture with sliding. Cracking in SCF is dependent on crystallographic characteristics. In HPF, cracking depends on the orientation of the individual crystallites.

Growth of zinc selenide single crystals by physical vapor transport in microgravity

NASA Technical Reports Server (NTRS)

Rosenberger, Franz

1993-01-01

The goals of this research were the optimization of growth parameters for large (20 mm diameter and length) zinc selenide single crystals with low structural defect density, and the development of a 3-D numerical model for the transport rates to be expected in physical vapor transport under a given set of thermal and geometrical boundary conditions, in order to provide guidance for an advantageous conduct of the growth experiments. In the crystal growth studies, it was decided to exclusively apply the Effusive Ampoule PVT technique (EAPVT) to the growth of ZnSe. In this technique, the accumulation of transport-limiting gaseous components at the growing crystal is suppressed by continuous effusion to vacuum of part of the vapor contents. This is achieved through calibrated leaks in one of the ground joints of the ampoule. Regarding the PVT transport rates, a 3-D spectral code was modified. After introduction of the proper boundary conditions and subroutines for the composition-dependent transport properties, the code reproduced the experimentally determined transport rates for the two cases with strongest convective flux contributions to within the experimental and numerical error.

Seeded growth of boron arsenide single crystals with high thermal conductivity

NASA Astrophysics Data System (ADS)

Tian, Fei; Song, Bai; Lv, Bing; Sun, Jingying; Huyan, Shuyuan; Wu, Qi; Mao, Jun; Ni, Yizhou; Ding, Zhiwei; Huberman, Samuel; Liu, Te-Huan; Chen, Gang; Chen, Shuo; Chu, Ching-Wu; Ren, Zhifeng

2018-01-01

Materials with high thermal conductivities are crucial to effectively cooling high-power-density electronic and optoelectronic devices. Recently, zinc-blende boron arsenide (BAs) has been predicted to have a very high thermal conductivity of over 2000 W m-1 K-1 at room temperature by first-principles calculations, rendering it a close competitor for diamond which holds the highest thermal conductivity among bulk materials. Experimental demonstration, however, has proved extremely challenging, especially in the preparation of large high quality single crystals. Although BAs crystals have been previously grown by chemical vapor transport (CVT), the growth process relies on spontaneous nucleation and results in small crystals with multiple grains and various defects. Here, we report a controllable CVT synthesis of large single BAs crystals (400-600 μm) by using carefully selected tiny BAs single crystals as seeds. We have obtained BAs single crystals with a thermal conductivity of 351 ± 21 W m-1 K-1 at room temperature, which is almost twice as conductive as previously reported BAs crystals. Further improvement along this direction is very likely.

Positron annihilation study of defects in electron-irradiated single crystal zinc oxide

NASA Astrophysics Data System (ADS)

To, C. K.; Yang, B.; Beling, C. D.; Fung, S.; Ling, C. C.; Gong, M.

2011-01-01

Pressurized melt grown zinc oxide (ZnO) single crystals purchased from Cermet Inc. were irradiated by 2MeV electrons with fluence of 6x1017cm-2. Isochronal annealing from 100°C-800°C was performed on the crystals under argon and air ambience. Variable Energy Doppler Broadening Spectroscopy (VEDBS) was carried out on both the as-grown and the irradiated samples at each annealing step. The migration, agglomeration and annealing of grown-in and irradiated-introduced defects were studied. It was observed that the grown-in vacancy-type defects concentration decreased at 300°C and 600 °C. For the irradiated sample annealed in argon, the positron trapping vacancy-type defect concentration decreased at 300°C and 600°C. Further annealing the as-grown and irradiated samples in argon increased the S parameter further. For the irradiated sample annealed in air, the vacancy-type defect concentration decreases at 300°C and 700°C.

Double layer zinc-UDP coordination polymers: structure and properties.

PubMed

Qiu, Qi-Ming; Gu, Leilei; Ma, Hongwei; Yan, Li; Liu, Minghua; Li, Hui

2018-05-17

A homochiral Zn-UDP coordination polymer with an alternating parallel ABAB sequence was constructed and studied by X-ray single crystal diffraction analysis. Its crystal structure shows that there are potentially open sites in the 2D layers. The activation of the sites makes the coordination polymer a fluorescent sensor for novel heterogeneous detection of amino acids.

The growth of zinc selenide single crystals by physical vapor transport in microgravity

NASA Technical Reports Server (NTRS)

Anderson, Elmer E.; Rosenberger, Franz E.; Cheng, Hai-Yuin

1990-01-01

Growth and characterization studies will be performed on zinc selenide single crystals. The high temperature outgassing behavior of the silica ampoule material will be studied in order to develop a cleaning and bake-out procedure that will minimize the amount of impurities introduced into the vapor from the ampoule materials and in particular during the seal-off procedure. The outgassing behavior of the ZnSe starting material will be studied during high vacuum refinement at elevated temperatures in order to develop a temperature pressure program that will optimize the removal of impurities while minimizing a shift in stoichiometry due to preferred evaporation of the higher fugacity component. The mass spectrometer system was completed, and after calibration, will be used to perform the above tasks. The system and its operation is described in detail.

Design and fabrication of PZN-7%PT single crystal high frequency angled needle ultrasound transducers.

PubMed

Zhou, Qifa; Wu, Dawei; Jin, Jing; Hu, Chang-hong; Xu, Xiaochen; Williams, Jay; Cannata, Jonathan M; Lim, Leongchew; Shung, K Kirk

2008-01-01

A high-frequency angled needle ultrasound transducer with an aperture size of 0.4 x 0.56 mm2 was fabricated using a lead zinc niobate-lead titanate (PZN- 7%PT) single crystal as the active piezoelectric material. The single crystal was bonded to a conductive silver particle matching layer and a conductive epoxy backing material through direct contact curing. A parylene outer matching layer was formed by vapor deposition. Angled needle probe configuration was achieved by dicing at 45 degrees to the single crystal poling direction to satisfy a clinical request for blood flow measurement in the posterior portion of the eye. The electrical impedance magnitude and phase of the transducer were 42 Omega and -63 degrees , respectively. The measured center frequency and the fractional bandwidth at -6 dB were 43 MHz and 45%, respectively. The two-way insertion loss was approximately 17 dB. Wire phantom imaging using fabricated PZN-7%PT single crystal transducers was obtained and spatial resolutions were assessed.

Hydrogen-related complexes in Li-diffused ZnO single crystals

DOE PAGES

Corolewski, Caleb D.; Parmar, Narendra S.; Lynn, Kelvin G.; ...

2016-07-21

Zinc oxide (ZnO) is a wide band gap semiconductor and a potential candidate for next generation white solid state lighting applications. In this work, hydrogen-related complexes in lithium diffused ZnO single crystals were studied. In addition to the well-known Li-OH complex, several other hydrogen defects were observed. When a mixture of Li 2O and ZnO is used as the dopant source, zinc vacancies are suppressed and the bulk Li concentration is very high (>10 19 cm -3). In that case, the predominant hydrogen complex has a vibrational frequency of 3677 cm -1, attributed to surface O-H species. When Li 2COmore » 3 is used, a structured blue luminescence band and O-H mode at 3327 cm -1 are observed at 10K. These observations, along with positron annihilation measurements, suggest a zinc vacancy–hydrogen complex, with an acceptor level 0.3 eV above the valence-band maximum. In conclusion, this relatively shallow acceptor could be beneficial for p-type ZnO.« less

New CVD-based method for the growth of high-quality crystalline zinc oxide layers

NASA Astrophysics Data System (ADS)

Huber, Florian; Madel, Manfred; Reiser, Anton; Bauer, Sebastian; Thonke, Klaus

2016-07-01

High-quality zinc oxide (ZnO) layers were grown using a new chemical vapour deposition (CVD)-based low-cost growth method. The process is characterized by total simplicity, high growth rates, and cheap, less hazardous precursors. To produce elementary zinc vapour, methane (CH4) is used to reduce a ZnO powder. By re-oxidizing the zinc with pure oxygen, highly crystalline ZnO layers were grown on gallium nitride (GaN) layers and on sapphire substrates with an aluminum nitride (AlN) nucleation layer. Using simple CH4 as precursor has the big advantage of good controllability and the avoidance of highly toxic gases like nitrogen oxides. In photoluminescence (PL) measurements the samples show a strong near-band-edge emission and a sharp line width at 5 K. The good crystal quality has been confirmed in high resolution X-ray diffraction (HRXRD) measurements. This new growth method has great potential for industrial large-scale production of high-quality single crystal ZnO layers.

The application of crystal soaking technique to study the effect of zinc and cresol on insulinotropin crystals grown from a saline solution.

PubMed

Kim, Y; Haren, A M

1995-11-01

The purpose of this study is to investigate the effect of zinc and cresol on the structure of insulinotropin crystals. Insulinotropin crystals grown from a saline solution were treated with zinc and/or m-cresol using a crystal soaking technique. The effects of these additives on the crystal structure were investigated with powder X-ray diffraction, photomicrography, and differential scanning calorimetry. The molecular interaction between insulinotropin and m-trifluorocresol in solution was also studied by 19F NMR: The data suggest that the original crystals grown from a saline solution have relatively weak lattice forces. After the addition of m-cresol to the suspension of the insulinotropin crystals, the crystals were immediately rendered amorphous. The m-cresol molecules which diffused into the crystals through solvent channels may have disturbed the lattice interactions that maintain the integrity of the crystal. In contrast, the zinc added to the suspension stabilized the crystal lattice so that the subsequent addition of m-cresol did not alter the integrity of the crystals. A marked increase in melting point (206 degrees versus 184 degrees) and heat of fusion (24.6 J/g versus 1.4 J/g) of the crystals was observed after the treatment with zinc. The solubility of the zinc treated crystals in a pH 7.1 phosphate buffered saline was 1/20 of that of the original crystals. When the insulinotropin crystals were treated with the additives using a crystal soaking method, the crystals underwent structural changes. Zinc stabilized the crystal lattice, and reduced the solubility of the peptide.

Crystallization and preliminary X-ray analysis of binary and ternary complexes of Haloferax mediterranei glucose dehydrogenase

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

Esclapez, Julia; Britton, K. Linda; Baker, Patrick J.

2005-08-01

Single crystals of binary and ternary complexes of wild-type and D38C mutant H. mediterranei glucose dehydrogenase have been obtained by the hanging-drop vapour-diffusion method. Haloferax mediterranei glucose dehydrogenase (EC 1.1.1.47) belongs to the medium-chain alcohol dehydrogenase superfamily and requires zinc for catalysis. In the majority of these family members, the catalytic zinc is tetrahedrally coordinated by the side chains of a cysteine, a histidine, a cysteine or glutamate and a water molecule. In H. mediterranei glucose dehydrogenase, sequence analysis indicates that the zinc coordination is different, with the invariant cysteine replaced by an aspartate residue. In order to analyse themore » significance of this replacement and to contribute to an understanding of the role of the metal ion in catalysis, a range of binary and ternary complexes of the wild-type and a D38C mutant protein have been crystallized. For most of the complexes, crystals belonging to space group I222 were obtained using sodium/potassium citrate as a precipitant. However, for the binary and non-productive ternary complexes with NADPH/Zn, it was necessary to replace the citrate with 2-methyl-2,4-pentanediol. Despite the radical change in conditions, the crystals thus formed were isomorphous.« less

Nonlinear optical and microscopic analysis of Cu2+ doped zinc thiourea chloride (ZTC) monocrystal

NASA Astrophysics Data System (ADS)

Ramteke, S. P.; Anis, Mohd; Pandian, M. S.; Kalainathan, S.; Baig, M. I.; Ramasamy, P.; Muley, G. G.

2018-02-01

Organometallic crystals offer considerable nonlinear response therefore, present article focuses on bulk growth and investigation of Cu2+ ion doped zinc thiourea chloride (ZTC) crystal to explore its technological impetus for laser assisted nonlinear optical (NLO) device applications. The Cu2+ ion doped ZTC bulk single crystal of dimension 03 × 2.4 × 0.4 cm3 has been grown from pH controlled aqueous solution by employing slow solvent evaporation technique. The structural analysis has been performed by means of single crystal X-ray diffraction technique. The doping of Cu2+ ion in ZTC crystal matrix has been confirmed by means of energy dispersive spectroscopic (EDS) technique. The origin of nonlinear optical properties in Cu2+ ion doped ZTC crystal has been studied by employing the Kurtz-Perry test and Z-scan analysis. The remarkable enhancement in second harmonic generation (SHG) efficiency of Cu2+ ion doped ZTC crystal with reference to ZTC crystal has been determined. The He-Ne laser assisted Z-scan analysis has been performed to determine the third order nonlinear optical (TONLO) nature of grown crystal. The TONLO parameters such as susceptibility, absorption coefficient, refractive index and figure of merit of Cu-ZTC crystal have been evaluated using the Z-scan transmittance data. The laser damage threshold of grown crystal to high intensity of Nd:YAG laser is found to be 706.2 MW/cm2. The hardness number, work hardening index, yield strength and elastic stiffness coefficient of grown crystal has been investigated under microhardness study. The etching study has been carried out to determine the growth likelihood, nature of etch pits and surface quality of grown crystal.

Reinvestigation of growth of 'L-valine zinc sulphate' crystal.

PubMed

Srinivasan, Bikshandarkoil R; Jyai, Rita N

2014-01-01

A reinvestigation of the growth of l-valine zinc sulphate crystal is reported. The slow evaporation of an aqueous solution containing l-valine and zinc sulphate heptahydrate results in the fractional crystallization of l-valine and not the organic inorganic hybrid nonlinear optical l-valine zinc sulphate crystal, as reported by Puhal Raj and Ramachandra Raja (2012). Copyright © 2013 Elsevier B.V. All rights reserved.

Review of methods for preparatin of zinc and cadmium sulfide, selenide and telluride single cyrstals

NASA Technical Reports Server (NTRS)

Kucharczyk, M.; Zabludowska, K.

1986-01-01

The growth method of (Zn,Cd)S, (Zn,Cd)Se, (Zn,Cd)Te single crystals is reviewed. It is suggested that the method of sublimation-condensation is the most suitable to the conditions and facilities available, and should be employed in the Department of Physics of Bislystok Polytechnic.

Synthesis and physicochemical properties of bis(L-asparaginato) zinc(II): A promising new semiorganic crystal with high laser damage threshold for shorter wavelength generation

NASA Astrophysics Data System (ADS)

Subhashini, R.; Arjunan, S.

2018-05-01

An exceedingly apparent nonlinear semiorganic optical crystals of bis(L-asparaginato)zinc(II) [BLAZ], was synthesized by a traditional slow evaporation solution growth technique. The cell parameters were estimated from single crystal X-ray diffraction analysis. Spectroscopic study substantiates the presence of functional groups. The UV spectrum shows the sustenance of wide transparency window and several optical constants, such as extinction coefficient (K), refractive index, optical conductivity and electric susceptibility with real and imaginary parts of dielectric constant were calculated using the transmittance data. The fluorescence emission spectrum of the crystal pronounces red emission. The laser induced surface damage threshold of the crystal was measured using Nd:YAG laser. The output intensity of second harmonic generation was estimated using the Kurtz and Perry powder method. The hardness stability was investigated by Vickers microhardness test. The decomposition and thermal stability of the compound were scrutinized by TGA-DSC studies. Dielectric studies were carried out to anatomize the electrical properties of the crystal. SEM analysis reveals the existence of minute crystallites on the growth surface.

Crystallization of bovine insulin on a flow-free droplet-based platform

NASA Astrophysics Data System (ADS)

Chen, Fengjuan; Du, Guanru; Yin, Di; Yin, Ruixue; Zhang, Hongbo; Zhang, Wenjun; Yang, Shih-Mo

2017-03-01

Crystallization is an important process in the pharmaceutical manufacturing industry. In this work, we report a study to create the zinc-free crystals of bovine insulin on a flow-free droplet-based platform we previously developed. The benefit of this platform is its promise to create a single type of crystals under a simpler and more stable environment and with a high throughput. The experimental result shows that the bovine insulin forms a rhombic dodecahedra shape and the coefficient variation (CV) in the size of crystals is less than 5%. These results are very promising for the insulin production.

In situ observation of the formation of hollow zinc oxide shells

DOE PAGES

Tringe, J. W.; Levie, H. W.; El-Dasher, B. S.; ...

2011-06-14

Single crystal zinc particles, 1–2 μm1–2 μm in diameter, were observed in situ with transmission electron microscopy during sublimation. The rate of sublimation is strongly dependent on the presence of a surface oxide layer. Near 375°, minimally oxidized Zn surfaces sublime in tens of seconds, consistent with a model in which the particle behaves similarly to an isolated microscale effusion cell. By contrast, zinc particles fully enclosed by oxide sublime less than one-tenth as quickly. Here these results provide new insight into the synthesis mechanisms of hollow ZnO microspheres and related structures formed from metallic zinc at elevated temperatures.

Facile Route to Rare Heterobimetallic Aluminum-Copper and Aluminum-Zinc Selenide Clusters.

PubMed

Li, Bin; Li, Jiancheng; Liu, Rui; Zhu, Hongping; Roesky, Herbert W

2017-03-20

Heterobimetallic aluminum-copper and aluminum-zinc clusters were prepared from the reaction of LAl(SeH) 2 [1; L = HC(CMeNAr) 2 and Ar = 2,6-iPr 2 C 6 H 3 ] with (MesCu) 4 and ZnEt 2 , respectively. The resulting clusters with the core structures of Al 2 Se 4 Cu 4 and Al 2 Se 4 Zn 3 exhibit unique metal-organic frameworks. This is a novel pathway for the synthesis of aluminum-copper and aluminum-zinc selenides. The products have been characterized by spectroscopic methods and single-crystal X-ray structural characterization.

Long-range ordering effect in electrodeposition of zinc and zinc oxide.

PubMed

Liu, Tao; Wang, Sheng; Shi, Zi-Liang; Ma, Guo-Bin; Wang, Mu; Peng, Ru-Wen; Hao, Xi-Ping; Ming, Nai-Ben

2007-05-01

In this paper, we report the long-range ordering effect observed in the electro-crystallization of Zn and ZnO from an ultrathin aqueous electrolyte layer of ZnSO4 . The deposition branches are regularly angled, covered with random-looking, scalelike crystalline platelets of ZnO. Although the orientation of each crystalline platelet of ZnO appears random, transmission electron microscopy shows that they essentially possess the same crystallographic orientation as the single-crystalline zinc electrodeposit underneath. Based on the experimental observations, we suggest that this unique long-range ordering effect results from an epitaxial nucleation effect in electrocrystallization.

Synthesis and characterization of zinc borophosphates with ANA-zeotype framework by the microwave method

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

Song, Yu, E-mail: songyu@dlpu.edu.cn; Ding, Ling; An, Qingda

2013-06-15

Zinc borophosphate (NH{sub 4}){sub 16}[Zn{sub 16}B{sub 8}P{sub 24}O{sub 96}] (denoted as ZnBP-ANA) with ANA-zeotype structure has been synthesized by employing microwave-assisted solvothermal synthesis in the reaction system ZnCl{sub 2}∙6H{sub 2}O-(NH{sub 4}){sub 2}HPO{sub 4}–H{sub 3}BO{sub 3} using ethylene glycol as a co-solvent. The influences of various experimental parameters, such as reaction temperature, solvent ratio, zinc precursors and reactive power, have been systematically investigated. The products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and thermogravimetric analysis (TGA), and so on. Small and homogeneous ZnBP-ANA single crystal with regular cube morphology are crystallized by using microwave solvothermal synthesis method withinmore » a shorter time, and its grain size decreases with power. - Graphical abstract: Tailor-made ANA zeolites with varied size can be prepared by simply changing the reaction power. - Highlights: • Zinc borophosphate zeolites with ANA-zeotype structures were prepared by microwave technique. • The size of crystals could be controlled by tuning power. • Synthesis period can be significantly reduced by raising reaction temperature.« less

Magnetorheological finishing with chemically modified fluids for studying material removal of single-crystal ZnS

NASA Astrophysics Data System (ADS)

Salzman, S.; Romanofsky, H. J.; Clara, Y. I.; Giannechini, L. J.; West, Garrett J.; Lambropoulos, J. C.; Jacobs, S. D.

2013-09-01

Magnetorheological finishing (MRF) of polycrystalline, chemical-vapor-deposited (CVD) zinc sulfide (ZnS) and zinc selenide (ZnSe) can leave millimeter-size artifacts on the part surface. These pebble-like features come from the anisotropic mechanical and chemical properties of the ceramic material and from the CVD growth process itself. The resulting surface texture limits the use of MRF for polishing aspheric and other complex shapes using these important infrared (IR) ceramics. An investigation of the individual contributions of chemistry and mechanics to polishing of other polycrystalline ceramics has been employed in the past to overcome similar material anisotropy problems. The approach taken was to study the removal process for the different single-crystal orientations that comprise the ceramic, making adjustments to mechanics (polishing abrasive type and concentration) and polishing slurry chemistry (primarily pH) to equalize the removal rate for all crystal orientations. Polishing with the modified slurry was shown to prevent the development of surface texture. Here we present mechanical (microhardness testing) and chemical (acid etching) studies performed on the four single-crystal orientations of ZnS: 100, 110, 111, and 311. We found that the (111) plane is 35% to 55% harder and 30% to 40% more resistant to chemical etching than the other three planes. This relatively high degree of variation in these properties can help to explain the surface texture developed from MRF of the polycrystalline material. Theoretical calculations of microhardness, planar, and bond densities are presented and compared with the experimental data. Here surface characterization of these single-crystal orientations of ZnS for material removal and roughness with chemically modified MR fluids at various pH levels between pH 4 and pH 6 are presented for the first time.

Spectroscopic studies of gel grown zinc doped calcium hydrogen phosphate dihydrate crystals

NASA Astrophysics Data System (ADS)

Suryawanshi, V. B.; Chaudhari, R. T.

2018-05-01

The influence of zinc doping on the gel grown calcium hydrogen phosphate dihydrate crystals was studied using the spectroscopic techniques, which included SEM, FTIR and EDAX. It was found that, zinc ions transform the morphology of brushite crystals from rectangular plate shaped crystals to branching microcrystal patterns. However in FT-IR spectroscopy, as compared to undoped brushite crystals few vibrations were shifted to higher value. The observed changes in the vibrations were due to the impact of zinc ions. EDAX techniques is use to determine the percentage composition of elements present in the doped crystals. It revealed that the sample was of a mixed composition.

Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive N,N'-containing linkers.

PubMed

Zorina-Tikhonova, Ekaterina N; Chistyakov, Aleksandr S; Kiskin, Mikhail A; Sidorov, Aleksei A; Dorovatovskii, Pavel V; Zubavichus, Yan V; Voronova, Eugenia D; Godovikov, Ivan A; Korlyukov, Alexander A; Eremenko, Igor L; Vologzhanina, Anna V

2018-05-01

Photoinitiated solid-state reactions are known to affect the physical properties of coordination polymers, such as fluorescence and sorption behaviour, and also afford extraordinary architectures ( e.g. three-periodic structures with polyorganic ligands). However, the construction of novel photo-sensitive coordination polymers requires an understanding of the factors which govern the mutual disposition of reactive fragments. A series of zinc(II) malonate complexes with 1,2-bis(pyridin-4-yl)ethylene and its photo-insensitive analogues has been synthesized for the purpose of systematic analysis of their underlying nets and mutual disposition of N -donor ligands. The application of a big data-set analysis for the prediction of a variety of possible complex compositions, coordination environments and networks for a four-component system has been demonstrated for the first time. Seven of the nine compounds possess one of the highly probable topologies for their underlying nets; in addition, two novel closely related four-coordinated networks were obtained. Complexes containing 1,2-bis(pyridin-4-yl)ethylene and 1,2-bis(pyridin-4-yl)ethane form isoreticular compounds more readily than those with 4,4'-bipyridine and 1,2-bis(pyridin-4-yl)ethylene. The effects of the precursor, either zinc(II) nitrate or zinc(II) acetate, on the composition and dimensionality of the resulting architecture are discussed. For three of the four novel complexes containing 1,2-bis(pyridin-4-yl)ethylene, the single-crystal-to-single-crystal [2 + 2] cycloaddition reactions were carried out. UV irradiation of these crystals afforded either the 0D→1D or the 3D→3D transformations, with and without network changes. One of the two 3D→3D transformations was accompanied by solvent (H 2 O) cleavage.

Coherent diffractive imaging of solid state reactions in zinc oxide crystals

NASA Astrophysics Data System (ADS)

Leake, Steven J.; Harder, Ross; Robinson, Ian K.

2011-11-01

We investigated the doping of zinc oxide (ZnO) microcrystals with iron and nickel via in situ coherent x-ray diffractive imaging (CXDI) in vacuum. Evaporated thin metal films were deposited onto the ZnO microcrystals. A single crystal was selected and tracked through annealing cycles. A solid state reaction was observed in both iron and nickel experiments using CXDI. A combination of the shrink wrap and guided hybrid-input-output phasing methods were applied to retrieve the electron density. The resolution was 33 nm (half order) determined via the phase retrieval transfer function. The resulting images are nevertheless sensitive to sub-angstrom displacements. The exterior of the microcrystal was found to degrade dramatically. The annealing of ZnO microcrystals coated with metal thin films proved an unsuitable doping method. In addition the observed defect structure of one crystal was attributed to the presence of an array of defects and was found to change upon annealing.

In-house zinc SAD phasing at Cu Kα edge.

PubMed

Kim, Min-Kyu; Lee, Sangmin; An, Young Jun; Jeong, Chang-Sook; Ji, Chang-Jun; Lee, Jin-Won; Cha, Sun-Shin

2013-07-01

De novo zinc single-wavelength anomalous dispersion (Zn-SAD) phasing has been demonstrated with the 1.9 Å resolution data of glucose isomerase and 2.6 Å resolution data of Staphylococcus aureus Fur (SaFur) collected using in-house Cu Kα X-ray source. The successful in-house Zn-SAD phasing of glucose isomerase, based on the anomalous signals of both zinc ions introduced to crystals by soaking and native sulfur atoms, drove us to determine the structure of SaFur, a zinc-containing transcription factor, by Zn-SAD phasing using in-house X-ray source. The abundance of zinc-containing proteins in nature, the easy zinc derivatization of the protein surface, no need of synchrotron access, and the successful experimental phasing with the modest 2.6 Å resolution SAD data indicate that inhouse Zn-SAD phasing can be widely applicable to structure determination.

5-phosphonato-3,4-dihydropyrimidin-2(1H)-ones: Zinc triflate-catalyzed one-pot multi-component synthesis, X-ray crystal structure and anti-inflammatory activity

NASA Astrophysics Data System (ADS)

Essid, Idris; Lahbib, Karima; Kaminsky, Werner; Ben Nasr, Cherif; Touil, Soufiane

2017-08-01

Herein we report a simple and efficient one-pot three-component synthesis of 5-phosphonato-3,4-dihydropyrimidin-2(1H)-ones, through the zinc triflate-catalyzed Biginelli-type reaction of β-ketophosphonates, aldehydes and urea. The compounds obtained were characterized by various spectroscopic tools including IR, NMR (1H, 31P, 13C) spectroscopy, mass spectrometry and single crystal X-ray diffraction. All the synthesized compounds were screened, for the first time, for anti-inflammatory activity by carrageenan-induced hind paw edema method, using female Wister rats and they showed significant anti-inflammatory activity in some cases higher than the standard indomethacin.

Crystal structure of heterotetrameric sarcosine oxidase from Corynebacterium sp. U-96

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

Ida, Koh; E-mail: idakoh@sci.kitasato-u.ac.jp; Moriguchi, Tomotaka

2005-07-29

Sarcosine oxidase from Corynebacterium sp. U-96 is a heterotetrameric enzyme. Here we report the crystal structures of the enzyme in complex with dimethylglycine and folinic acid. The {alpha} subunit is composed of two domains, contains NAD{sup +}, and binds folinic acid. The {beta} subunit contains dimethylglycine, FAD, and FMN, and these flavins are approximately 10 A apart. The {gamma} subunit is in contact with two domains of {alpha} subunit and has possibly a folate-binding structure. The {delta} subunit contains a single atom of zinc and has a Cys{sub 3}His zinc finger structure. Based on the structures determined and on themore » previous works, the structure-function relationship on the heterotetrameric sarcosine oxidase is discussed.« less

A theoretical model describing the one-dimensional growth of single crystals on free sustained substrates

NASA Astrophysics Data System (ADS)

Ye, Ziran; Wang, Ke; Lu, Chenxi; Jin, Ying; Sui, Chenghua; Yan, Bo; Gao, Fan; Cai, Pinggen; Lv, Bin; Li, Yun; Chen, Naibo; Sun, Guofang; Xu, Fengyun; Ye, Gaoxiang

2018-03-01

We develop a theoretical model that interprets the growth mechanism of zinc (Zn) crystal nanorods on a liquid substrate by thermal evaporation. During deposition, Zn atoms diffuse randomly on an isotropic and quasi-free sustained substrate, the nucleation of the atoms results in the primary nanorod (or seed crystal) growth. Subsequently, a characteristic one-dimensional atomic aggregation is proposed, which leads to the accelerating growth of the crystal nanorod along its preferential growth direction until the growth terminates. The theoretical results are in good agreement with the experimental findings.

Optical and Electrical Properties of Sn-Doped Zinc Oxide Single Crystals

DOE PAGES

Haseman, M. S.; Saadatkia, Pooneh; Warfield, J. T.; ...

2017-11-28

Here, Sn dopant in ZnO may significantly improve the n-type conductivity of ZnO through a characteristic double effect. However, studies on bulk Sn-doped ZnO are rare, and the effect of Sn doping on the optoelectronic properties of bulk ZnO is not well understood. In this work, the effect of Sn doping on the optical and electrical properties of ZnO bulk single crystals was investigated through optical absorption spectroscopy, Hall-effect measurements, and thermoluminescence (TL) spectroscopy. Undoped and Sn-doped ZnO single crystals were grown by chemical vapor transport method and characterized by x-ray diffraction analysis. The Sn doping level in the crystalsmore » was evaluated by inductively coupled plasma mass spectroscopy measurements. Hall-effect measurements revealed an increase in conductivity and carrier concentration with increasing Sn doping, while TL measurements identified a few donor species in the crystals with donor ionization energy ranging from 35 meV to 118 meV. Increasing Sn doping was also associated with a color change of single crystals from colorless to dark blue.« less

Photoluminescence and positron annihilation spectroscopic investigation on a H+ irradiated ZnO single crystal

NASA Astrophysics Data System (ADS)

Sarkar, A.; Chakrabarti, Mahuya; Sanyal, D.; Bhowmick, D.; Dechoudhury, S.; Chakrabarti, A.; Rakshit, Tamita; Ray, S. K.

2012-08-01

Low temperature photoluminescence and room temperature positron annihilation spectroscopy have been employed to investigate the defects incorporated by 6 MeV H+ ions in a hydrothermally grown ZnO single crystal. Prior to irradiation, the emission from donor bound excitons is at 3.378 eV (10 K). The irradiation creates an intense and narrow emission at 3.368 eV (10 K). The intensity of this peak is nearly four times that of the dominant near band edge peak of the pristine crystal. The characteristic features of the 3.368 eV emission indicate its origin as a ‘hydrogen at oxygen vacancy’ type defect. The positron annihilation lifetime measurement reveals a single component lifetime spectrum for both the unirradiated (164 ± 1 ps) and irradiated crystal (175 ± 1 ps). It reflects the fact that the positron lifetime and intensity of the new irradiation driven defect species are a little higher compared to those in the unirradiated crystal. However, the estimated defect concentration, even considering the high dynamic defect annihilation rate in ZnO, comes out to be ˜4 × 1017 cm-3 (using SRIM software). This is a very high defect concentration compared to the defect sensitivity of positron annihilation spectroscopy. A probable reason is the partial filling of the incorporated vacancies (positron traps), which in ZnO are zinc vacancies. The positron lifetime of ˜175 ps (in irradiated ZnO) is consistent with recent theoretical calculations for partially hydrogen-filled zinc vacancies in ZnO. Passivation of oxygen vacancies by hydrogen is also reflected in the photoluminescence results. A possible reason for such vacancy filling (at both Zn and O sites) due to irradiation has also been discussed.

Key optoelectronic properties of Diiodo-bis(carbamide)-zinc(II): An experimental and computational investigation

NASA Astrophysics Data System (ADS)

Shkir, Mohd.; Irfan, Ahmad; AlFaify, S.; Ganesh, V.; Arora, M.; Muhammad, Shabbir; Al-Sehemi, Abdullah G.; Yahia, I. S.

2018-03-01

Large size single crystals of Diiodo-bis(carbamide)-zinc(II) [ZnI2. 2[CO(NH2)2] were grown successfully for the first time by slow evaporation techniques at room temperature within the evaporation time of two weeks. The single phase and high crystalline nature of the grown crystals was confirmed by X-ray diffraction analysis. Quantum chemically the geometrical parameters were found in good correlation with experimental values calculated at B3LYP/6-31G* (LANL2DZ), B2LYPD/6-31G* (LANL2DZ), M062X/6-31G* (LANL2DZ) and MP2/6-31G* (LANL2DZ) level of theories. Additionally, the experimental vibrational modes also have shown a good agreement with calculated ones. The optical transparency and band gap were calculated and found to be ∼80% and 4.706 eV, respectively. The calculated value of HOMO-LUMO gap was found in correlation with experimental energy gap. The electronic properties were investigated by shedding light on the frontier molecular orbitals, partial density of states (PDOS), and total density of states (TDOS). The mechanical and dielectric studies show that the grown crystals possess quite good mechanical strength and dielectric constant. The dielectric loss revealed that the grown crystal contains low defects. The total ac electrical conductivity was increased with frequency and the frequency components confirm the sudden hoping mechanism in the grown crystal.

ZnTeO{sub 3} crystal growth by a modified Bridgman technique

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

Nawash, Jalal M., E-mail: nawashj@uww.edu; Lynn, Kelvin G.

2014-12-15

Highlights: • ZnTeO{sub 3} single crystals were grown for the first time by a modified Bridgman method. • The growth is still possible in a system that lacks congruent melting. • A growth is best when melt is exposed to a steeper axial thermal gradient. • Optical and electrical properties were investigated for the grown crystals. - Abstract: Zinc Tellurite (ZnTeO{sub 3}) crystals were grown for the first time using a modified Bridgman method with a 2.5 kHz radio frequency (RF) furnace. Single crystal growth of ZnTeO{sub 3} was hindered by many complicating factors, such as the evaporation of TeO{submore » 2} above 700 °C and the formation of more than one phase during crystal growth. While there were several successful runs that produced ZnTeO{sub 3} single crystals, it was found that large (≥10 cm{sup 3}) single ZnTeO{sub 3} crystals resulted when the crucible was exposed to a steeper vertical thermal gradient and when the temperature of the melt was raised to at least 860 °C. The results of powder X-ray diffraction (XRD) patterns were in accordance with the X-ray powder diffraction file (PDF) for ZnTeO{sub 3}. Some optical, electrical and structural properties of ZnTeO{sub 3} single crystals were reported in this paper.« less

Thiophene-based terpyridine and its zinc halide complexes: third-order nonlinear optical properties in the near-infrared region.

PubMed

Tan, Jingyun; Li, Rui; Li, Dandan; Zhang, Qiong; Li, Shengli; Zhou, Hongping; Yang, Jiaxiang; Wu, Jieying; Tian, Yupeng

2015-01-21

A novel 4'-(4-(diphenylamino)thienyl)-2,2':6',2''-terpyridine ligand () based on thiophene and its complexes (X = Cl, Br, I, SCN) was designed, synthesized and characterized by elemental analysis, far-IR, MALDI-TOF-MS, and single crystal X-ray diffraction analysis. Structural studies revealed that the central zinc(ii) atom adopted a distorted trigonal bipyramidal coordination model. However, there were different hydrogen bonds and stacking models with different counter anions in the crystals. The absorption properties of the compounds were investigated with the aid of TD-DFT computational methods. Furthermore, the third-order nonlinear optical (NLO) properties were systematically studied via open-aperture Z-scan methods using a tunable wavelength femtosecond laser. The results from photophysical property investigations suggested that the complexation of the thiophene-based terpyridine ligand with zinc halides resulted in strong ICT/LLCT bands of about 450 nm, and the complexes exhibited strong nonlinear optical response in the near-infrared range around 850 nm. Above all, the two-photon absorption (2PA) cross-section values (σ) were enhanced by coordination with zinc and influenced by halide ions, reaching up to 2583 GM (X = Br).

Application of pyroelectric crystal and ionic liquid to the production of metal compounds

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

Imashuku, Susumu; Imanishi, Akira; Kawai, Jun

2013-04-19

Zinc fluoride (ZnF{sub 2}) was deposited on a silicon substrate by changing temperature of a pyroelectric crystal of LiTaO{sub 3} on which ionic liquid (EMI-Tf{sub 2}N) containing zinc ions was dripped at 1 Pa. ZnF{sub 2} was also obtained by bombarding argon ions on EMI-Tf{sub 2}N containing zinc ions. From these results, it is concluded that EMI-Tf{sub 2}N containing zinc ions on the LiTaO{sub 3} crystal was evaporated on the silicon substrate by changing temperature of the LiTaO{sub 3} crystal in vacuum and that the evaporated EMI-Tf{sub 2}N containing metal zinc ions was decomposed to ZnF{sub 2} by the bombardmentmore » of electrons accelerated by the electric field between the LiTaO{sub 3} crystal and the silicon substrate.« less

Hydrothermal synthesis and characterization of a two-dimensional piperazinium cobalt–zinc phosphate via a metastable one-dimensional phase

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

Torre-Fernández, Laura; Khainakova, Olena A.; Espina, Aránzazu

2015-05-15

A two-dimensional piperazinium cobalt–zinc phosphate, formulated as (C{sub 4}N{sub 2}H{sub 12}){sub 1.5}(Co{sub 0.6}Zn{sub 0.4}){sub 2}(HPO{sub 4}){sub 2}(PO{sub 4})·H{sub 2}O (2D), was synthesized under hydrothermal conditions. The crystal structure was determined using single-crystal X-ray diffraction data (monoclinic P2{sub 1}/c, a=8.1165(3) Å, b=26.2301(10) Å, c=8.3595(4) Å, and β=110.930(5)°) and the hydrogen atom positions were optimized by DFT calculations. A single-crystal corresponding to one-dimensional metastable phase, (C{sub 4}N{sub 2}H{sub 12})Co{sub 0.3}Zn{sub 0.7}(HPO{sub 4}){sub 2}·H{sub 2}O (1D), was also isolated and the crystal structure was determined (monoclinic P2{sub 1}/c, a=8.9120(6) Å, b=14.0290(1) Å, c=12.2494(5) Å, and β=130.884(6)°). The bulk was characterized by chemical (C–H–N)more » analysis, powder X-ray diffraction (PXRD), powder X-ray thermodiffractometry (HT-XRD), transmission electron microscopy (STEM(DF)-EDX and EFTEM), and thermal analysis (TG/SDTA-MS), including activation energy data of its thermal decomposition. The magnetic susceptibility and magnetization measurements show no magnetic ordering down to 4 K. - Graphical abstract: Hydrothermal synthesis and structural characterization of a two-dimensional piperazinium cobalt–zinc phosphate, (C{sub 4}N{sub 2}H{sub 12}){sub 1.5}(Co{sub 0.6}Zn{sub 0.4}){sub 2}(HPO{sub 4}){sub 2}(PO{sub 4})·H{sub 2}O (2D), have been reported. The crystal structure of a one-dimensional piperazinium cobalt–zinc phosphate, (C{sub 4}N{sub 2}H{sub 12})Co{sub 0.3}Zn{sub 0.7}(HPO{sub 4}){sub 2}·H{sub 2}O (1D) a metastable phase during the hydrothermal synthesis, was also determined. The thermal behavior of 2D compound is strongly dependent on the selected heating rate and the magnetic susceptibility and magnetization measurements show no magnetic ordering down to 4 K. - Highlights: • A 2D piperazinium cobalt–zinc phosphate has been synthesized and characterized. • Crystal structure of 1D metastable phase was also determined. • Thermal behavior of 2D compound is strongly dependent on the selected heating rate. • Magnetic measurements show no magnetic ordering down to 4 K.« less

Down-regulation of zinc transporter 8 (SLC30A8) in pancreatic beta-cells promotes cell survival.

USDA-ARS?s Scientific Manuscript database

The pancreatic islet contains high levels of zinc in granular vesicles of ß-cells where insulin is matured, crystallized, and stored before secretion. Zinc is an essential co-factor for insulin crystallization forming dense cores in secretory granules. In insulin-containing secretory granules, zinc ...

Method of making macrocrystalline or single crystal semiconductor material

NASA Technical Reports Server (NTRS)

Shlichta, P. J. (Inventor); Holliday, R. J. (Inventor)

1986-01-01

A macrocrystalline or single crystal semiconductive material is formed from a primary substrate including a single crystal or several very large crystals of a relatively low melting material. This primary substrate is deposited on a base such as steel or ceramic, and it may be formed from such metals as zinc, cadmium, germanium, aluminum, tin, lead, copper, brass, magnesium silicide, or magnesium stannide. These materials generally have a melting point below about 1000 C and form on the base crystals the size of fingernails or greater. The primary substrate has an epitaxial relationship with a subsequently applied layer of material, and because of this epitaxial relationship, the material deposited on the primary substrate will have essentially the same crystal size as the crystals in the primary substrate. If required, successive layers are formed, each of a material which has an epitaxial relationship with the previously deposited layer, until a layer is formed which has an epitaxial relationship with the semiconductive material. This layer is referred to as the epitaxial substrate, and its crystals serve as sites for the growth of large crystals of semiconductive material. The primary substrate is passivated to remove or otherwise convert it into a stable or nonreactive state prior to deposition of the seconductive material.

Synthesis, crystal structures, spectral, thermal and antimicrobial properties of new Zn(II) 5-iodo- and 5-bromosalicylates

NASA Astrophysics Data System (ADS)

Košická, Petra; Győryová, Katarína; Smolko, Lukáš; Gyepes, Róbert; Hudecová, Daniela

2018-03-01

Two new analogous zinc(II) complexes containing 5-iodo- and 5-bromosalicylate ligands, respectively, were prepared in single-crystal form and characterized by IR spectroscopy, thermal analysis and elemental analysis. The solid-state structures of prepared complexes were determined by single crystal X-ray crystallography. Both complexes are isostructural and their crystal structures composed of neutral molecules [Zn(5-Xsal)2(H2O)2] (where X = Br, I, sal = salicylato). Central Zn(II) atom is in both complexes coordinated by six oxygen atoms, four of which are from two chelate bonded 5-halosalicylates and remaining two from coordinated water molecules. The found chelate binding mode is in line with the Δ values calculated from IR spectral data. Antimicrobial activity of prepared complexes was studied against selected bacteria, yeast and filamentous fungi. Obtained results indicate that 5-iodosalicylate complex is more antimicrobially active than its 5-bromo substituted analogue.

Low Temperature Photoluminescence of PVT Grown ZnSe and ZnSeTe

NASA Technical Reports Server (NTRS)

Wang, Ling Jun; Su, Ching-Hua; Lehoczky, S. L.

1999-01-01

ZnSe and ZnSeTe single crystals were grown by physical vapor transport (PVT) technique horizontally and vertically. The grown ZnSe and ZnSeTe single crystals were characterized by low temperature photoluminescence at 5 to 10 K using the 3.4 eV emission of an argon laser. The intensity of the sharp near band edge defect lines at 2.799, 2.783 eV and the intrinsic free exciton line at 2.802 eV were mapped on various crystal surfaces with different orientations to the gravitational field. The results show the effects of gravity vector orientation on the defect segregation. Comparison of the photoluminescence spectra of the ZeSe crystal before and after annealing in the Zn vapor shows that the 2.783 eV line of ZnSe crystal is related to the zinc vacancy. The photoluminescence spectra of the ternary ZnSeTe crystal were characterized by a single broad band from 2.2 to 2.4 eV, with a Full Width at Half Maximum (FWHM) of about 100 meV. The temperature dependence of the peak position and intensity were determined from 7 to 150 K.

Elastic-plastic and phase transition of zinc oxide single crystal under shock compression

NASA Astrophysics Data System (ADS)

Liu, Xun; Mashimo, Tsutomu; Li, Wei; Zhou, Xianming; Sekine, Toshimori

2015-03-01

The Hugoniot data for zinc oxide (ZnO) single crystals were measured up to 80 GPa along both the ⟨ 11 2 ¯ 0 ⟩ (a-axis) and ⟨0001⟩ (c-axis) directions using a velocity interferometer system for any reflector and inclined-mirror method combined with a powder gun and two-stage light gas gun. The Hugoniot-elastic limits of ZnO were determined to be 10.5 and 11.5 GPa along the a- and c-axes, respectively. The wurtzite (B4) to rocksalt (B1) phase transition pressures along the a- and c-axes are 12.3 and 14.4 GPa, respectively. Shock velocity (Us) versus particle velocity (Up) relation of the final phase is given by the following relationship: Us (km/s) = 2.76 + 1.51Up (km/s). Based on the Debye-Grüneisen model and Birch-Murnaghan equation of state (EOS), we discuss the EOS of the B1 phase ZnO. The bulk modulus (K0) and its pressure derivative (K0') are estimated to be K0 = 174 GPa and K0' = 3.9, respectively.

Zinc(II) and Cadmium(II) coordination polymers constructed from phenylenediacetate ligands

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

Sezer, Güneş Günay; Department of Chemistry, Eskişehir Osmangazi University, Eskişehir; Yeşilel, Okan Zafer

ABSTRACT: A series of new coordination polymers {[Zn(μ-opda)(μ-bpa)]·2H_2O}{sub n} (1), [Zn(μ{sub 3}-ppda)(μ-bpa)]{sub n} (2), [Cd(μ{sub 3}-ppda)(μ-bpa)]{sub n} (3), [Cd(μ{sub 3}-mpda)(μ-bpa)]{sub n} (4) and [Cd(μ{sub 3}-mpda)(μ-bipy)]{sub n} (5), (o/m/ppda=1,2/1,3/1,4-phenylenediacetate, bpa=1,2-bi(4-pyridyl)ethane, bipy=4,4′-bipyridine) were synthesized. Their structures were characterized by elemental analysis, IR spectroscopy, single-crystal and powder X-ray diffraction. Furthermore, the effect of metal sources (zinc acetate and zinc oxide) and acidity of the solution on the structure of the coordination polymers was discussed for complexes 1 and 5, respectively. The single-crystal X-ray crystallographic studies revealed that complexes 1, 3, 4 and 5 are uninodal (4)-connected 2D frameworks and display sql topology withmore » the point symbol of (4{sup 4}.6{sup 2}). Complex 2 is 3D coordination polymer and exhibits pcu topology with the point symbol of (4{sup 12}.6{sup 3}). In addition, the luminescent properties and thermal behavior of all complexes were also investigated. - Graphical abstract: Scheme 1. Topologies of Coordination Polymers Reported in This Paper.« less

Zinc oxide hollow microstructures and nanostructures formed under hydrothermal conditions

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

Dem'yanets, L. N., E-mail: demianets@ns.crys.ras.ru; Artemov, V. V.; Li, L. E.

Zinc oxide low-dimensional hollow structures in the form of hexagonal plates with holes at the center of the {l_brace}0001{r_brace} facets are synthesized in the course of the low-temperature interaction of ZnO precursors with aqueous solutions of potassium fluoride under hydrothermal conditions. Crystals have the shape of single-walled or multiwalled 'nuts.' The high optical quality of the structures is confirmed by cathodoluminescence data at room temperature. The mechanism of the formation of ZnO 'nanonuts' and products of the interaction of the ZnO precursors with KF is proposed.

A mixed valence zinc dithiolene system with spectator metal and reactor ligands.

PubMed

Ratvasky, Stephen C; Mogesa, Benjamin; van Stipdonk, Michael J; Basu, Partha

2016-08-16

Neutral complexes of zinc with N,N'-diisopropylpiperazine-2,3-dithione ( i Pr 2 Dt 0 ) and N,N'-dimethylpiperazine-2,3-dithione (Me 2 Dt 0 ) with chloride or maleonitriledithiolate (mnt 2- ) as coligands have been synthesized and characterized. The molecular structures of these zinc complexes have been determined using single crystal X-ray diffractometry. Complexes recrystallize in monoclinic P type systems with zinc adopting a distorted tetrahedral geometry. Two zinc complexes with mixed-valent dithiolene ligands exhibit ligand-to-ligand charge transfer bands. Optimized geometries, molecular vibrations and electronic structures of charge-transfer complexes were calculated using density functional theory (B3LYP/6-311G+(d,p) level). Redox orbitals are shown to be almost exclusively ligand in nature, with a HOMO based heavily on the electron-rich maleonitriledithiolate ligand, and a LUMO comprised mostly of the electron-deficient dithione ligand. Charge transfer is thus believed to proceed from dithiolate HOMO to dithione LUMO, showing ligand-to-ligand redox interplay across a d 10 metal.

An infrared and Raman spectroscopic study of natural zinc phosphates.

PubMed

Frost, Ray L

2004-06-01

Zinc phosphates are important in the study of the phosphatisation of metals. Raman spectroscopy in combination with infrared spectroscopy has been used to characterise the zinc phosphate minerals. The minerals may be characterised by the patterns of the hydroxyl stretching vibrations in both the Raman and infrared spectra. Spencerite is characterised by a sharp Raman band at 3516 cm(-1) and tarbuttite by a single band at 3446 cm(-1). The patterns of the Raman spectra of the hydroxyl stretching region of hopeite and parahopeite are different in line with their differing crystal structures. The Raman spectrum of the PO4 stretching region shows better band separated peaks than the infrared spectra which consist of a complex set of overlapping bands. The position of the PO4 symmetric stretching mode can be used to identify the zinc phosphate mineral. It is apparent that Raman spectroscopy lends itself to the fundamental study of the evolution of zinc phosphate films.

Bulk growth of undoped and Nd3+ doped zinc thiourea chloride (ZTC) monocrystal: Exploring the remarkably enhanced structural, optical, electrical and mechanical performance of Nd3+ doped ZTC crystal for NLO device applications

NASA Astrophysics Data System (ADS)

Anis, Mohd; Muley, Gajanan. G.

2017-05-01

In current scenario good quality crystals are demanded for NLO device application hence present communication is aimed to grow bulk crystal and investigate the doping effect of rare earth element Nd3+ on structural, linear-nonlinear optical, luminescence, mechanical and dielectric properties of zinc thiourea chloride (ZTC) crystal. The ZTC crystal of dimension 21×10×8 mm3 and the Nd3+ doped ZTC crystal of dimension 27×17×5 mm3 have been grown from aqueous solution by slow evaporation technique. The elemental analysis of Nd3+ doped ZTC single crystal has been performed by means of energy dispersive spectroscopic technique. The powder X-ray diffraction technique has been employed to confirm the crystalline phase and identify the effect of Nd3+ doping on structural dimensions of ZTC crystal. The grown crystals have been characterized by UV-Vis-NIR study in the range of 190-1100 nm to ascertain the enhancement in optical transparency of ZTC crystal facilitated by dopant Nd3+. The recorded transmittance data has been utilized to investigate the vital optical constants of grown crystals. The second order nonlinear optical behavior of grown crystals has been evaluated by means of Kurtz-Perry test and the second harmonic generation efficiency of Nd3+ doped ZTC crystal is found to be 1.24 times higher than ZTC crystal. The luminescence analysis has been performed to examine the electronic purity and the color centered photoluminescence emission nature of pure and Nd3+ doped ZTC crystals. The influence of Nd3+ ion on mechanical behavior of ZTC crystal has been investigated by means of microhardness studies. The nature of dielectric constant and dielectric loss of pure and Nd3+ doped ZTC crystal has been examined in the range of 40-100 °C under dielectric study. The Z-scan technique has been employed using the He-Ne laser to investigate the third order nonlinear optical (TONLO) nature of Nd3+ doped ZTC single crystal. The magnitude of TONLO susceptibility, absorption coefficient and refraction has been determined using the Z-scan transmittance data.

Characterization of Materials by Raman Scattering

NASA Astrophysics Data System (ADS)

Kozielski, M.

2007-03-01

The paper reports on the use of phonon spectra obtained with the Raman spectroscopy for characterization of different materials. The Raman scattering spectra obtained for zinc selenide crystals, mixed crystals zinc selenide admixtured with magnesium or beryllium, oxide crystals including strontium lanthanum gallate, molecular crystals of triammonium hydrogen diseleniate and a homologous series of polyoxyethylene glycols are analysed.

Growth of Cadmium-Zinc Telluride Crystals by Controlled Seeding Contactless Physical Vapor Transport

NASA Technical Reports Server (NTRS)

Palosz, W.; Grasza, K.; Gillies, D.; Jerman, G.

1996-01-01

Bulk crystals of cadmium-zinc telluride, 23 mm in diameter and up to 45 grams in weight were grown. Controlled seed formation procedure was used to limit the number of grains in the crystal. Most uniform distribution of ZnTe in the crystals was obtained using excess (Cd + Zn) pressure in the ampoule.

Sodium doping in ZnO crystals

NASA Astrophysics Data System (ADS)

Parmar, N. S.; Lynn, K. G.

2015-01-01

ZnO bulk single crystals were doped with sodium by thermal diffusion. Positron annihilations spectroscopy confirms the filling of zinc vacancies, to >6 μm deep in the bulk. Secondary-ion mass spectrometry measurement shows the diffusion of sodium up to 8 μm with concentration (1-3.5) × 1017 cm-3. Broad photoluminescence excitation peak at 3.1 eV, with onset appearance at 3.15 eV in Na:ZnO, is attributed to an electronic transition from a NaZn level at ˜(220-270) meV to the conduction band. Resistivity in Na doped ZnO crystals increases up to (4-5) orders of magnitude at room temperature.

Zinc coordination polymers containing substituted isophthalate ligands and fragments from in situ hydrolysis of 4-pyridylisonicotinamide

NASA Astrophysics Data System (ADS)

O'Donovan, Megan E.; LaDuca, Robert L.

2015-03-01

Hydrothermal treatment of zinc nitrate, a 5-substituted isophthalic acid, and 4-pyridylisonicotinamide (4-pina) resulted in crystalline coordination polymers that incorporated different fragments formed by in situ hydrolysis of the 4-pina precursor. These materials were characterized by single crystal X-ray diffraction. In the case of {[4-ampyrH]2[Zn(hip)2]·H2O}n (1, 4-ampyrH = 4-aminopyridinium, hip = 5-hydroxyisophthalate), anionic [Zn(hip)2]n2n- (4,4) grid layers co-crystallize with protonated 4-ampyr cations. Using 5-nitroisophthalic acid (H2nip), [Zn7(isonic)4(OH)6(nip)2]n (2, isonic = isonicotinate) was formed. This material manifests [Zn7(OH)6]n cationic inorganic chain motifs linked by isonic and nip ligands into a non-interpenetrated 3-D coordination polymer network with pcu topology. Luminescent behavior is attributed to intra-ligand molecular orbital transitions.

Down-regulation of zinc transporter 8 (SLC30A8) in pancreatic beta-cells promotes cell survival

USDA-ARS?s Scientific Manuscript database

The pancreatic islet contains high levels of zinc in granular vesicles of beta-cells where insulin is matured, crystallized, and stored before secretion. Zinc is an essential co-factor for insulin crystallization forming dense core in secretory granules. In insulin-containing secretory granules, zin...

Spontaneous Phase Transformation and Exfoliation of Rectangular Single-Crystal Zinc Hydroxy Dodecylsulfate Nanomembranes

Treesearch

Fei Wang; Joseph E. Jakes; Dalong Geng; Xudong Wang

2013-01-01

Free-standing two-dimensional (2D) nanostructures, exemplified by graphene and semiconductor nanomembranes, exhibit exotic electrical and mechanical properties and have great potential in electronic applications where devices need to be flexible or conformal to nonplanar surfaces. Based on our previous development of a substrate-free synthesis of large-area, free-...

Photoluminescence and positron annihilation spectroscopic investigation on a H(+) irradiated ZnO single crystal.

PubMed

Sarkar, A; Chakrabarti, Mahuya; Sanyal, D; Bhowmick, D; Dechoudhury, S; Chakrabarti, A; Rakshit, Tamita; Ray, S K

2012-08-15

Low temperature photoluminescence and room temperature positron annihilation spectroscopy have been employed to investigate the defects incorporated by 6 MeV H(+) ions in a hydrothermally grown ZnO single crystal. Prior to irradiation, the emission from donor bound excitons is at 3.378 eV (10 K). The irradiation creates an intense and narrow emission at 3.368 eV (10 K). The intensity of this peak is nearly four times that of the dominant near band edge peak of the pristine crystal. The characteristic features of the 3.368 eV emission indicate its origin as a 'hydrogen at oxygen vacancy' type defect. The positron annihilation lifetime measurement reveals a single component lifetime spectrum for both the unirradiated (164 ± 1 ps) and irradiated crystal (175 ± 1 ps). It reflects the fact that the positron lifetime and intensity of the new irradiation driven defect species are a little higher compared to those in the unirradiated crystal. However, the estimated defect concentration, even considering the high dynamic defect annihilation rate in ZnO, comes out to be ∼4 × 10(17) cm(-3) (using SRIM software). This is a very high defect concentration compared to the defect sensitivity of positron annihilation spectroscopy. A probable reason is the partial filling of the incorporated vacancies (positron traps), which in ZnO are zinc vacancies. The positron lifetime of ∼175 ps (in irradiated ZnO) is consistent with recent theoretical calculations for partially hydrogen-filled zinc vacancies in ZnO. Passivation of oxygen vacancies by hydrogen is also reflected in the photoluminescence results. A possible reason for such vacancy filling (at both Zn and O sites) due to irradiation has also been discussed.

Supersaturation of aqueous species and hydrothermal crystal growth of ZnO

NASA Astrophysics Data System (ADS)

Gelabert, M. C.

2015-05-01

Synthesis of ZnO crystals prepared with zinc acetate or chloride, disodium dihydrogen ethylenediaminetetraacetate (EDTA), potassium hydroxide and sodium triflate at 200 °C and variable pH 8-12 is reported. Crystals were imaged and size-analyzed with optical microscopy. Using aqueous speciation modeling software, supersaturation dependence on pH was calculated for five zinc species-Zn2+, Zn(OH)+, Zn(OH)2, Zn(OH)3- and Zn(OH)42- -to investigate connections between predominate crystal habits at different pH and dominant aqueous species. For zinc acetate and chloride systems, the zinc species with highest supersaturation was Zn(OH)42- throughout the pH 8-12 range, and the second highest was Zn2+ or Zn(OH)3-, with a crossover pH of 10.2-10.4 depending on counterion. The prominence of the tetrahydroxyl zinc species in ZnO crystal growth is supported by these calculations, and total supersaturation is inversely proportional to average crystal sizes, as expected. Optical microscopy and size analysis on products revealed crystals with a needle or prismatic habit throughout the studied pH range, and the change in aspect ratio correlates with supersaturation changes for the Zn2+ in this pH range, thus suggesting that growth rates along the [001] crystallographic direction are affected by small concentration changes of this ion.

Titanium, aluminum and zinc complexes containing diamine-bis(benzotriazole phenolate) ligands: Synthesis, structural characterization and catalytic studies for ring-opening polymerization of ε-caprolactone

NASA Astrophysics Data System (ADS)

Liu, Zheng-Tang; Li, Chen-Yu; Chen, Jhy-Der; Liu, Wan-Ling; Tsai, Chen-Yen; Ko, Bao-Tsan

2017-04-01

Structurally diverse metal complexes bearing diamine-bis(benzotriazole phenolate) (DiBTP) ligands have been synthesized and fully characterized by single crystal X-ray crystallography. The reaction of Ti(OiPr)4 with C8MEADiBTP-H2 or C8BEADiBTP-H2 (1.0 mol equiv.) generated the monomeric titanium alkoxy complexes [(C8MEADiBTP)Ti(OiPr)2] (1) and [(C8BEADiBTP)Ti(OiPr)2] (2), respectively. Moreover, C8BEADiBTP-H2 reacted with 2.0 molar equiv. of AlMe3 to give the tetra-coordinated di-aluminum complex [(C8BEADiBTP)Al2Me4] (3). Zinc complex [(C8BEADiBTP)Zn2Et2] (4) could be obtained by the alkane elimination of ZnEt2 (2.0 equiv.) with C8BEADiBTP-H2 as the pro-ligand under similar synthetic methods in good yield. Single-crystal X-ray diffraction indicates that 3 is a bimetallic aluminum dimethyl complex with a tetradentate C8BEADiBTP moiety chelating two metal atoms, whereas complex 4 displays the dinuclear feature containing both tetra- and penta-coordinated zinc atoms bonded by one ONNON-pentadentate C8BEADiBTP ligand. Catalytic studies for ring-opening polymerization of ε-caprolactone of complex 1-4 were systematic explored; the comparative studies of such polymerization were also discussed.

Influence of Two-Photon Absorption Anisotropy on Terahertz Emission Through Optical Rectification in Zinc-Blende Crystals

NASA Astrophysics Data System (ADS)

Sanjuan, Federico; Gaborit, Gwenaël; Coutaz, Jean-Louis

2018-04-01

We report for the first time on the observation of an angular anisotropy of the THz signal generated by optical rectification in a < 111 > ZnTe crystal. This cubic (zinc-blende) crystal in the < 111 > orientation exhibits both transverse isotropy for optical effects involving the linear χ (1) and nonlinear χ (2) susceptibilities. Thus, the observed anisotropy can only be related to χ (3) effect, namely two-photon absorption, which leads to the photo-generation of free carriers that absorb the generated THz signal. Two-photon absorption in zinc-blende crystals is known to be due to a spin-orbit interaction between the valence and higher-conduction bands. We perform a couple of measurements that confirm our hypothesis, as well as we fit the recorded data with a simple model. This two-photon absorption effect makes difficult an efficient generation, through optical rectification in < 111 > zinc-blende crystals, of THz beams of any given polarization state by only monitoring the laser pump polarization.

Insulin Storage and Glucose Homeostasis in Mice Null for the Granule Zinc Transporter ZnT8 and Studies of the Type 2 Diabetes–Associated Variants

PubMed Central

Nicolson, Tamara J.; Bellomo, Elisa A.; Wijesekara, Nadeeja; Loder, Merewyn K.; Baldwin, Jocelyn M.; Gyulkhandanyan, Armen V.; Koshkin, Vasilij; Tarasov, Andrei I.; Carzaniga, Raffaella; Kronenberger, Katrin; Taneja, Tarvinder K.; da Silva Xavier, Gabriela; Libert, Sarah; Froguel, Philippe; Scharfmann, Raphael; Stetsyuk, Volodymir; Ravassard, Philippe; Parker, Helen; Gribble, Fiona M.; Reimann, Frank; Sladek, Robert; Hughes, Stephen J.; Johnson, Paul R.V.; Masseboeuf, Myriam; Burcelin, Remy; Baldwin, Stephen A.; Liu, Ming; Lara-Lemus, Roberto; Arvan, Peter; Schuit, Frans C.; Wheeler, Michael B.; Chimienti, Fabrice; Rutter, Guy A.

2009-01-01

OBJECTIVE Zinc ions are essential for the formation of hexameric insulin and hormone crystallization. A nonsynonymous single nucleotide polymorphism rs13266634 in the SLC30A8 gene, encoding the secretory granule zinc transporter ZnT8, is associated with type 2 diabetes. We describe the effects of deleting the ZnT8 gene in mice and explore the action of the at-risk allele. RESEARCH DESIGN AND METHODS Slc30a8 null mice were generated and backcrossed at least twice onto a C57BL/6J background. Glucose and insulin tolerance were measured by intraperitoneal injection or euglycemic clamp, respectively. Insulin secretion, electrophysiology, imaging, and the generation of adenoviruses encoding the low- (W325) or elevated- (R325) risk ZnT8 alleles were undertaken using standard protocols. RESULTS ZnT8−/− mice displayed age-, sex-, and diet-dependent abnormalities in glucose tolerance, insulin secretion, and body weight. Islets isolated from null mice had reduced granule zinc content and showed age-dependent changes in granule morphology, with markedly fewer dense cores but more rod-like crystals. Glucose-stimulated insulin secretion, granule fusion, and insulin crystal dissolution, assessed by total internal reflection fluorescence microscopy, were unchanged or enhanced in ZnT8−/− islets. Insulin processing was normal. Molecular modeling revealed that residue-325 was located at the interface between ZnT8 monomers. Correspondingly, the R325 variant displayed lower apparent Zn2+ transport activity than W325 ZnT8 by fluorescence-based assay. CONCLUSIONS ZnT8 is required for normal insulin crystallization and insulin release in vivo but not, remarkably, in vitro. Defects in the former processes in carriers of the R allele may increase type 2 diabetes risks. PMID:19542200

A compound crystal with film scintillator for electron detection

NASA Astrophysics Data System (ADS)

McKinney, George; McDonnald, Warren; Tzolov, Marian

2015-03-01

Yttrium Aluminum Garnets (YAG) and Yttrium Aluminum Perovskite (YAP) are widely used as electron detectors. This application requires a top conducting layer which hinders their application at low electron energies. We have developed a layer of zinc tungstate which delivers conductivity large enough to prevent charging while still being an efficient scintillator. For better coupling between the two systems we have studied their optical properties. Ce doping is an essential element in YAP and YAG in order for them to be efficient scintillators. We have studied the Ce content and we show that higher Ce content leads to reabsorption in the YAP scintillators. These details were revealed by using photoluminescence emission and excitation spectroscopy. The absorption spectrum for the YAG scintillators coincides with the excitation for the main emission lines. The optical studies of the zinc tungstate films and a single crystal have shown that the films are more efficient light emitters. We have integrated the zinc tungstate films with YAG scintillators and we will report on the performance of this compound scintillator. It is expected that it will perform well at low and high electron energies, which makes it a very cost effective platform for electron detectors.

Crystal Structure Characterization of Thin Layer Zinc Oxide

NASA Astrophysics Data System (ADS)

Doyan, Aris; Susilawati; Azizatul Fitri, Siti; Ahzan, Sukainil

2017-05-01

In this research the characterization of the crystal structure of a thin layer of ZnO (zinc oxide) were synthesized by sol - gel method and spin coating deposited on a glass substrate. The samples were divided into three sol concentrations of 0.1, 0.3, 0.5 Molar and two deposition temperature is 350 °C, and 550 °C. UV-Vis. spectrophotometer results showed that in the spectrum of visible light (wavelength range 300-800 nm) has a transmittance value of which increases with increasing concentration and temperature deposition of zinc oxide, otherwise the value of the absorption and the band gap energy decreases with the addition of concentration and deposition temperature. The transmittances value of the highest and lowest absorption was 93.5% and 0.03 is at a concentration of 0.1 M and zinc oxide deposition temperature of 550 °C, with a value of band gap energy of 2.98 eV. The XRD results showed that the zinc oxide crystal orientation in the field of 013 with a crystal grain size 14.4472 nm. SEM results showed the surface morphology of zinc oxide such as rod-like.

Structure refinement of the δ1p phase in the Fe-Zn system by single-crystal X-ray diffraction combined with scanning transmission electron microscopy.

PubMed

Okamoto, Norihiko L; Tanaka, Katsushi; Yasuhara, Akira; Inui, Haruyuki

2014-04-01

The structure of the δ1p phase in the iron-zinc system has been refined by single-crystal synchrotron X-ray diffraction combined with scanning transmission electron microscopy. The large hexagonal unit cell of the δ1p phase with the space group of P63/mmc comprises more or less regular (normal) Zn12 icosahedra, disordered Zn12 icosahedra, Zn16 icosioctahedra and dangling Zn atoms that do not constitute any polyhedra. The unit cell contains 52 Fe and 504 Zn atoms so that the compound is expressed with the chemical formula of Fe13Zn126. All Fe atoms exclusively occupy the centre of normal and disordered icosahedra. Iron-centred normal icosahedra are linked to one another by face- and vertex-sharing forming two types of basal slabs, which are bridged with each other by face-sharing with icosioctahedra, whereas disordered icosahedra with positional disorder at their vertex sites are isolated from other polyhedra. The bonding features in the δ1p phase are discussed in comparison with those in the Γ and ζ phases in the iron-zinc system.

Interaction of zinc with dental mineral.

PubMed

Ingram, G S; Horay, C P; Stead, W J

1992-01-01

As some currently available toothpastes contain zinc compounds, the reaction of zinc with dental mineral and its effect on crystal growth rates were studied using three synthetic calcium-deficient hydroxyapatites (HAP) as being representative of dental mineral. Zinc was readily acquired by all HAP samples in the absence of added calcium, the amount adsorbed being proportional to the HAP surface area; about 9 mumol Zn/m2 was adsorbed at high zinc concentrations. As zinc was acquired, calcium was released, consistent with 1:1 Ca:Zn exchange. Soluble calcium reduced zinc uptake and similarly, calcium post-treatment released zinc. Pretreatment of HAP with 0.5 mM zinc reduced its subsequent ability to undergo seeded crystal growth, as did extracts of a toothpaste containing 0.5% zinc citrate, even in the presence of saliva. The reverse reaction, i.e. displacement of adsorbed zinc by salivary levels of calcium, however, indicates the mechanism by which zinc can reduce calculus formation in vivo by inhibiting plaque mineralisation without adversely affecting the anti-caries effects of fluoride.

Dimensionality Alteration and Intra- versus Inter-SBU Void Encapsulation in Zinc Phosphate Frameworks.

PubMed

Dar, Aijaz A; Bhat, Gulzar A; Murugavel, Ramaswamy

2016-06-06

4,4'-Bipyridine-N-oxide (BIPYMO, 1), a less commonly employed coordination polymer linker, has been used as a ditopic spacer to bridge double-four-ring (D4R) zinc phosphate clusters to form novel framework coordination polymers. Zinc phosphate framework compounds [Zn4(X-dipp)4(BIPYMO)2]n·2MeOH [X = H (2), Cl (3), Br (4), I (5); dipp = 2,6-diisopropylphenyl phosphate] have been obtained by treating a methanol solution of zinc acetate with X-dippH2 and BIPYMO (in a 1:1:1 molar ratio) at ambient conditions. Framework phosphates 2-5 can also be obtained by treating the preformed D4R cubanes [Zn(X-dipp)(DMSO)]4 with required quantities of BIPYMO in methanol. Single-crystal X-ray diffraction studies reveal that these framework solids are two-dimensional (2D) networks as opposed to the diamondoid networks obtained when the parent unoxidized 4,4'-bipyridine is used as the linker (Inorg. Chem. 2014, 53, 8959). The two types of voids (viz., smaller intra-D4R and larger inter-D4R) present in these framework solids can be utilized for different types of encapsulation processes. For example, the in situ generated 2D framework 2 encapsulates fluoride ions accompanied by a change in the dimensionality of the framework to yield {[(nC4H9)4N][F@(Zn4(dipp)4(BIPYMO)2)]}n (6). The three-dimensional framework 6 represents the first structurally characterized example of a fluoride-ion-encapsulated polymeric coordination compound or a metal-organic framework. The possibility of utilizing inter-D4R voids as hosts for small organic molecules has been explored by treating in situ generated 2 with a series of organic molecules of appropriate size. Framework 2 has been found to be a selective host for benzil and not for other structurally similar molecules such as benzoquinone, benzidine, anthracene, naphthalene, α-pyridoin, etc. The benzil-occluded isolated framework [benzil@{Zn4(dipp)4(BIPYMO)2}]n (7) has been isolated as single crystals, and its crystal structure determination revealed the binding of benzil molecules to the framework through strong π-π interactions.

Zinc Vacancy Formation and its Effect on the Conductivity of ZnO

NASA Astrophysics Data System (ADS)

Khan, Enamul; Weber, Marc; Langford, Steve; Dickinson, Tom

2010-03-01

Exposing single crystal ZnO to 193-nm ArF excimer laser radiation can produce metallic zinc nanoparticles along the surface. The particle production mechanism appears to involve interstitial-vacancy pair formation in the near-surface bulk. Conductivity measurements made with one probe inside the laser spot and the other outside show evidence for rectifying behavior. Positron annihilation spectroscopy confirms the presence of Zn vacancies. We suggest that Zn vacancies are a possible source of p-type behavior in irradiated ZnO. Quadrupole mass spectroscopy shows that both oxygen and zinc are emitted during irradiation. Electron-hole pair production has previously been invoked to account for particle desorption from ZnO during UV illumination. Our results suggest that preexisting and laser-generated defects play a critical role in particle desorption and Zn vacancy formation.

Effect of zinc-borate glass addition on the thermal properties of the cordierite/Al2O3 composites containing nano-sized spinel crystal.

PubMed

Jo, Sinae; Kang, Seunggu

2013-11-01

Low-melting zinc-borate glass was added to the cordierite/Al2O3 composite in order to improve the sintering facility of Al2O3 and formation of nano-sized spinel crystal of high thermal conductivity. Increasing the ZnO/B2O3 ratio in the zinc-borate glass increased the ZnAl2O4 spinel and decreased the Al4B2O9 crystal peak intensities in X-ray diffraction pattern. The XRD peak intensities of the ZnAl2O4 spinel and Al4B2O9 crystals in the specimen containing 10 wt% zinc-borate glass (10G series) are higher than that of the specimen containing 5 wt% zinc-borate glass (5G series). The microstructures of most 10G series specimens had the flower-shaped crystal which was composed of 50 nm wide and 250 nm long needle-like crystals and identified as ZnAl2O4 spinel phase. The thermal conductivity of the 10G series specimen was higher than that of the 5G series in any ZnO/B2O3 ratio due to the formation of plenty of nano-sized ZnAl2O4 spinel of high thermal conductivity. Particularly, the thermal conductivity of the cordierite/Al2O3 composite containing 10 wt% zinc-borate glass of ZnO/B2O3 weight ratio = 1.5 was 3.8 W/Km which is much higher than that of the published value (3.0 W/Km).

Positron annihilation lifetime and photoluminescence studies on single crystalline ZnO

NASA Astrophysics Data System (ADS)

Sarkar, A.; Chakrabarti, Mahuya; Ray, S. K.; Bhowmick, D.; Sanyal, D.

2011-04-01

The room temperature positron annihilation lifetime for single crystalline ZnO has been measured as 164 ± 1 ps. The single component lifetime value is very close to but higher than the theoretically predicted value of ~ 154 ps. Photoluminescence study (at 10 K) indicates the presence of hydrogen and other defects, mainly acceptor related, in the crystal. Defects related to a lower open volume than zinc vacancies, presumably a complex with two hydrogen atoms, are the major trapping sites in the sample. The bulk positron lifetime in ZnO is expected to be a little less than 164 ps.

Positron annihilation lifetime and photoluminescence studies on single crystalline ZnO.

PubMed

Sarkar, A; Chakrabarti, Mahuya; Ray, S K; Bhowmick, D; Sanyal, D

2011-04-20

The room temperature positron annihilation lifetime for single crystalline ZnO has been measured as 164 ± 1 ps. The single component lifetime value is very close to but higher than the theoretically predicted value of ~154 ps. Photoluminescence study (at 10 K) indicates the presence of hydrogen and other defects, mainly acceptor related, in the crystal. Defects related to a lower open volume than zinc vacancies, presumably a complex with two hydrogen atoms, are the major trapping sites in the sample. The bulk positron lifetime in ZnO is expected to be a little less than 164 ps.

The steady-state and transient electron transport within bulk zinc-blende indium nitride: The impact of crystal temperature and doping concentration variations

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

Siddiqua, Poppy; O'Leary, Stephen K., E-mail: stephen.oleary@ubc.ca

2016-03-07

Within the framework of a semi-classical three-valley Monte Carlo electron transport simulation approach, we analyze the steady-state and transient aspects of the electron transport within bulk zinc-blende indium nitride, with a focus on the response to variations in the crystal temperature and the doping concentration. We find that while the electron transport associated with zinc-blende InN is highly sensitive to the crystal temperature, it is not very sensitive to the doping concentration selection. The device consequences of these results are then explored.

Ternary mixed crystal effects on interface optical phonon and electron-phonon coupling in zinc-blende GaN/AlxGa1-xN spherical quantum dots

NASA Astrophysics Data System (ADS)

Huang, Wen Deng; Chen, Guang De; Yuan, Zhao Lin; Yang, Chuang Hua; Ye, Hong Gang; Wu, Ye Long

2016-02-01

The theoretical investigations of the interface optical phonons, electron-phonon couplings and its ternary mixed effects in zinc-blende spherical quantum dots are obtained by using the dielectric continuum model and modified random-element isodisplacement model. The features of dispersion curves, electron-phonon coupling strengths, and its ternary mixed effects for interface optical phonons in a single zinc-blende GaN/AlxGa1-xN spherical quantum dot are calculated and discussed in detail. The numerical results show that there are three branches of interface optical phonons. One branch exists in low frequency region; another two branches exist in high frequency region. The interface optical phonons with small quantum number l have more important contributions to the electron-phonon interactions. It is also found that ternary mixed effects have important influences on the interface optical phonon properties in a single zinc-blende GaN/AlxGa1-xN quantum dot. With the increase of Al component, the interface optical phonon frequencies appear linear changes, and the electron-phonon coupling strengths appear non-linear changes in high frequency region. But in low frequency region, the frequencies appear non-linear changes, and the electron-phonon coupling strengths appear linear changes.

Insights Into the Solution Crystallization of Oriented Alq3 and Znq2 Microprisms and Nanorods.

PubMed

Boulet, Joel; Mohammadpour, Arash; Shankar, Karthik

2015-09-01

Optimized solution-based methods to grow high quality micro- and nanocrystals of organic semi-conductors with defined size, shape and orientation are important to a variety of optoelectronic applications. In this context, we report the growth of single crystal micro- and nanostructures of the organic semiconductors Tris(8-hydroxyquinoline)aluminum (Alq3) and bis(8-hydroxyquinoline)zinc (Znq2) terminating in flat crystal planes using a combination of evaporative and antisolvent crystallization. By controlling substrate-specific nucleation and optimizing the conditions of growth, we generate vertically-oriented hexagonal prism arrays of Alq3, and vertical half-disks and sharp-edged rectangular prisms of Znq2. The effect of process variables such as ambient vapour pressure, choice of anti-solvent and temperature on the morphology and crystal habit of the nanostructures were studied and the results of varying them catalogued to gain a better understanding of the mechanism of growth.

Structural insight into arginine methylation by the mouse protein arginine methyltransferase 7: a zinc finger freezes the mimic of the dimeric state into a single active site.

PubMed

Cura, Vincent; Troffer-Charlier, Nathalie; Wurtz, Jean Marie; Bonnefond, Luc; Cavarelli, Jean

2014-09-01

Protein arginine methyltransferase 7 (PRMT7) is a type III arginine methyltransferase which has been implicated in several biological processes such as transcriptional regulation, DNA damage repair, RNA splicing, cell differentiation and metastasis. PRMT7 is a unique but less characterized member of the family of PRMTs. The crystal structure of full-length PRMT7 from Mus musculus refined at 1.7 Å resolution is described. The PRMT7 structure is composed of two catalytic modules in tandem forming a pseudo-dimer and contains only one AdoHcy molecule bound to the N-terminal module. The high-resolution crystal structure presented here revealed several structural features showing that the second active site is frozen in an inactive state by a conserved zinc finger located at the junction between the two PRMT modules and by the collapse of two degenerated AdoMet-binding loops.

Influence of electron irradiation on hydrothermally grown zinc oxide single crystals

NASA Astrophysics Data System (ADS)

Lu, L. W.; So, C. K.; Zhu, C. Y.; Gu, Q. L.; Li, C. J.; Fung, S.; Brauer, G.; Anwand, W.; Skorupa, W.; Ling, C. C.

2008-09-01

The resistivity of hydrothermally grown ZnO single crystals increased from ~103 Ω cm to ~106 Ω cm after 1.8 MeV electron irradiation with a fluence of ~1016 cm-2, and to ~109 Ω cm as the fluence increased to ~1018 cm-2. Defects in samples were studied by thermally stimulated current (TSC) spectroscopy and positron lifetime spectroscopy (PLS). After the electron irradiation with a fluence of 1018 cm-2, the normalized TSC signal increased by a factor of ~100. A Zn vacancy was also introduced by the electron irradiation, though with a concentration lower than expected. After annealing in air at 400 °C, the resistivity and the deep traps concentrations recovered to the levels of the as-grown sample, and the Zn vacancy was removed.

Crystal structure, molecular docking, and biological activity of the zinc complexes with 2-thenoyltrifluoroacetone and N-donor heterocyclic ligands

NASA Astrophysics Data System (ADS)

Eshaghi Malekshah, Rahime; Salehi, Mehdi; Kubicki, Maciej; Khaleghian, Ali

2017-12-01

Two novel mononuclear complexes, [Zn (TTA) (bipy)Cl] (1) and [Zn (TTA) (phen)Cl] (2) (TTA = 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione, phen = 1,10-phenanthroline and bipy 2, 2ʹ-bipyridine), were synthesized and fully characterized by elemental analyses, 1H NMR, UV-Vis, FTIR spectroscopy, and conductivity measurements. The crystal structures of these two mono-nuclear zinc (II) complexes were determined by X-ray single-crystal diffraction. The result of X-ray diffraction analyses revealed that both complexes have distorted tetragonal-pyramid structures. In MTT cytotoxicity studies, these Zn (II) complexes exhibited antitumor activity against MCF-7 and MKN-45 cell lines. It was also found that the proliferation rate of MCF-7 and MKN-45 cells decreased after treatment with the above-mentioned complexes. In addition, the apoptosis-inducing activity was assessed by AO/EB (Acridine Orange/Ethidium bromide) staining assay and found that they have the potential to act as effective metal-based anticancer drugs. Finally, the molecular docking studies showed that complex 2 strongly binds through minor groove with DNA by relative binding energy -7.33 kcal mol-1.

Disordered Zinc in Zn4Sb3 with Phonon-Glass and Electron-Crystal Thermoelectric Properties

NASA Technical Reports Server (NTRS)

Snyder, G. Jeffrey; Christensen, Mogens; Nishibori, Eiji; Caillat, Thierry; Brummerstedt Iversen, Bo

2004-01-01

By converting waste heat into electricity, thermoelectric generators could be an important part of the solution to today's energy challenges. The compound Zn4Sb3 is one of the most efficient thermoelectric materials known. Its high efficiency results from an extraordinarily low thermal conductivity in conjunction with the electronic structure of a heavily doped semiconductor. Previous structural studies have been unable to explain this unusual combination of properties. Here, we show through a comprehensive structural analysis using single-crystal X-ray and powder-synchrotron-radiation diffraction methods, that both the electronic and thermal properties of Zn4Sb3 can be understood in terms of unique structural features that have been previously overlooked. The identification of Sb3- ions and Sb-2(4-) dimers reveals that Zn4Sb3 is a valence semiconductor with the ideal stoichiometry Zn13Sb10. In addition, the structure contains significant disorder, with zinc atoms distributed over multiple positions. The discovery of glass-like interstitial sites uncovers a highly effective mechanism for reducing thermal conductivity. Thus Zn4Sb3 is in many ways an ideal 'phonon glass, electron crystal' thermoelectric material.

Investigation of channeling and radiation of relativistic electrons in charged planes of the crystals with zinc blende structure

NASA Astrophysics Data System (ADS)

Maksyuta, N. V.; Vysotskii, V. I.; Efimenko, S. V.; Slinchenko, Y. A.

2018-04-01

In this paper the interaction potentials of relativistic electrons with the charged (2m+1, 2n+1, 2p+1) and (2m+1, 2n, 2p) planes (m, n, p=0,1,dot s, and Miller indices are mutually prime numbers) in the crystals with a zinc blende structure are calculated using Moliere approximation. It is shown that at the change of the type of used crystal plane (from the main (100) to the high-index charged planes), the structures of potential wells are transformed from non-unimodal to unimodal ones. In this case for the crystals constructed from ions with close nucleus charges, there arise so-called positron-like potential wells for the channeled electrons, i.e. with minima in the interplanar space. The influence of temperature factor on interaction potentials structures is also investigated. For the electrons with Lorentz-factors γ = 25, 50, 75 in the main (100) and (111) planes the transverse energy levels and corresponding wave functions in single planar approximation are found numerically. By means of these data the spectra of channeling radiation (CR) in dipole approximation are calculated for the electrons beams with a Lorentz-factor γ = 50 and an angular dispersion θ 0 ≈ 0,5 mrad, arising in the main charged (100) and (111) planes in ZnS, ZnSe and ZnTe crystals. It is shown that the CR generated at electron channeling along the (111) planes is more intense. It is shown also that spectra of CR arising in (111) planes of silicon and AlP crystals at using of channeled electron beam with γ = 25 and an angular dispersion θ 0 ≈ 0,5 mrad, due to similarity of structures of potential wells are identical. The spectra of CR at γ = 25, 50, 75 are calculated for a number of crystals with a zinc blende structure, namely AlP, AlAs, AlSb, GaP, GaAs, InP, InAs, InSb.

Morphological Evolution of Nanocluster Aggregates and Single Crystals in Alkaline Zinc Electrodeposition

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

Desai, D; Turney, DE; Anantharaman, B

2014-04-24

The morphology of Zn electrodeposits is studied on carbon-coated transmission electron microscopy grids. At low over-potentials (eta = -50 mV), the morphology develops by aggregation at two distinct length scales: similar to 5 nm diameter monocrystalline nanoclusters form similar to 50 nm diameter polycrystalline aggregates, and the aggregates form a branched network. Epitaxial (00 (0) over bar2) growth above an overpotential of vertical bar eta(c)vertical bar > 125 mV leads to the formation of hexagonal single crystals up to 2 mu m in diameter. Potentiostatic current transients were used to calculate the nucleation rate from Scharifker et al.'s model. Themore » exp(eta) dependence of the nucleation rates indicates that atomistic nucleation theory explains the nucleation process better than Volmer-Weber theory. A kinetic model is provided using the rate equations of vapor solidification to simulate the evolution of the different morphologies. On solving these equations, we show that aggregation is attributed to cluster impingement and cluster diffusion while single-crystal formation is attributed to direct attachment.« less

Zinc metal complex as a sensor for simultaneous detection of fluoride and HSO4(-) ions.

PubMed

Singh, Jasminder; Yadav, Manisha; Singh, Ajnesh; Singh, Narinder

2015-07-28

A Schiff base based tripodal receptor was synthesized and complexed with a zinc metal ion (n17) using a very easy single step process. The resulting complex was fully characterized by CHN and single crystal XRD. The real time application of the complex in aqueous media was devised by preparing its organic nanoparticles (ONPs) and their sensor activity was tested with various anions by observing changes in the fluorescence profile of n17. It was observed that ONPs of n17 responded excellently for fluoride and sulfate, producing two different signals, with detection limits of 4.84 × 10(-12) M and 5.67 × 10(-9) M respectively, without having any interference from each other. The real time application of the sensor was also tested using various samples collected from various daily utility items and found to respond exceptionally well.

Synthesis, growth, structural, spectroscopic and optical studies of a semiorganic NLO crystal: zinc guanidinium phosphate.

PubMed

Suvitha, A; Murugakoothan, P

2012-02-01

The semi-organic nonlinear optical (NLO) crystal, zinc guanidinium phosphate (ZGuP) has been grown through synthesis between zinc sulphate, guanidine carbonate and orthophosphoric acid from its aqueous solution by slow solvent evaporation technique. Solubility of the synthesized material has been determined for various temperatures using water as solvent. The grown crystal has been characterized by powder X-ray diffraction to confirm the crystal structure. Investigation has been carried out to assign the vibrational frequencies of the grown crystals by Fourier transform infrared spectroscopy technique. (1)H and (13)C FT-NMR have been recorded to elucidate the molecular structure. The optical absorption study confirms the suitability of the crystal for device applications. The second harmonic generation (SHG) efficiency of ZGuP is found to be 1.825 times that of potassium dihydrogen phosphate (KDP). Thermal behavior of the grown crystals has been studied by thermogravimetric and differential thermal analysis. The mechanical properties of the grown crystals have been studied using Vickers microhardness tester. Copyright © 2011 Elsevier B.V. All rights reserved.

Analysis of zinc binding sites in protein crystal structures.

PubMed

Alberts, I L; Nadassy, K; Wodak, S J

1998-08-01

The geometrical properties of zinc binding sites in a dataset of high quality protein crystal structures deposited in the Protein Data Bank have been examined to identify important differences between zinc sites that are directly involved in catalysis and those that play a structural role. Coordination angles in the zinc primary coordination sphere are compared with ideal values for each coordination geometry, and zinc coordination distances are compared with those in small zinc complexes from the Cambridge Structural Database as a guide of expected trends. We find that distances and angles in the primary coordination sphere are in general close to the expected (or ideal) values. Deviations occur primarily for oxygen coordinating atoms and are found to be mainly due to H-bonding of the oxygen coordinating ligand to protein residues, bidentate binding arrangements, and multi-zinc sites. We find that H-bonding of oxygen containing residues (or water) to zinc bound histidines is almost universal in our dataset and defines the elec-His-Zn motif. Analysis of the stereochemistry shows that carboxyl elec-His-Zn motifs are geometrically rigid, while water elec-His-Zn motifs show the most geometrical variation. As catalytic motifs have a higher proportion of carboxyl elec atoms than structural motifs, they provide a more rigid framework for zinc binding. This is understood biologically, as a small distortion in the zinc position in an enzyme can have serious consequences on the enzymatic reaction. We also analyze the sequence pattern of the zinc ligands and residues that provide elecs, and identify conserved hydrophobic residues in the endopeptidases that also appear to contribute to stabilizing the catalytic zinc site. A zinc binding template in protein crystal structures is derived from these observations.

Characterization of zinc selenide single crystals

NASA Technical Reports Server (NTRS)

Gerhardt, Rosario A.

1996-01-01

ZnSe single crystals of high quality and low impurity levels are desired for use as substrates in optoelectronic devices. This is especially true when the device requires the formation of homoepitaxial layers. While ZnSe is commercially available, it is at present extremely expensive due to the difficulty of growing single crystal boules with low impurity content and the resultant low yields. Many researchers have found it necessary to heat treat the crystals in liquid Zn in order to remove the impurities, lower the resistivity and activate the photoluminescence at room temperature. The physical vapor transport method (PVT) has been successfully used at MSFC to grow many single crystals of II-VI semiconducting materials including ZnSe. The main goal at NASA has been to try to establish the effect of gravity on the growth parameters. To this effect, crystals have been grown vertically upwards or horizontally. Both (111) and (110) oriented ZnSe crystals have been obtained via unseeded PVT growth. Preliminary characterization of the horizontally grown crystals has revealed that Cu is a major impurity and that the low temperature photoluminescence spectra is dominated by the copper peak. The ratio of the copper peak to the free exciton peak is being used to determine variations in composition throughout the crystal. It was the intent of this project to map the copper composition of various crystals via photoluminescence first, then measure their electrical resistivity and capacitance as a function of frequency before proceeding with a heat treatment designed to remove the copper impurities. However, equipment difficulties with the photoluminescence set up, having to establish a procedure for measuring the electrical properties of the as-grown crystals and time limitations made us re-evaluate the project goals. Vertically grown samples designated as ZnSe-25 were chosen to be measured electrically since they were not expected to show as much variation in their composition through their cross-section as the horizontally grown samples.

Recovering Zinc From Discarded Tires

NASA Technical Reports Server (NTRS)

Du Fresne, E. R.

1984-01-01

Zinc sulfate monohydrate sold at profit. Shredded tire material steeped in three sulfuric acid baths to extract zinc. Final product removed by evaporating part of solution until product crystallizes out. Recovered as zinc sulfate monohydrate and sold as fertilizer or for general use.

Synthesis, crystal structure and spectroscopic and electrochemical properties of bridged trisbenzoato copper-zinc heterobinuclear complex of 2,2‧-bipyridine

NASA Astrophysics Data System (ADS)

Koch, Angira; Kumar, Arvind; Singh, Suryabhan; Borthakur, Rosmita; Basumatary, Debajani; Lal, Ram A.; Shangpung, Sankey

2015-03-01

The synthesis of the heterobinuclear copper-zinc complex [CuZn(bz)3(bpy)2]ClO4 (bz = benzoate) from benzoic acid and bipyridine is described. Single crystal X-ray diffraction studies of the heterobinuclear complex reveals the geometry of the benzoato bridged Cu(II)-Zn(II) centre. The copper or zinc atom is pentacoordinate, with two oxygen atoms from bridging benzoato groups and two nitrogen atoms from one bipyridine forming an approximate plane and a bridging oxygen atom from a monodentate benzoate group. The Cu-Zn distance is 3.345 Å. The complex is normal paramagnetic having μeff value equal to 1.75 BM, ruling out the possibility of Cu-Cu interaction in the structural unit. The ESR spectrum of the complex in CH3CN at RT exhibit an isotropic four line spectrum centred at g = 2.142 and hyperfine coupling constants Aav = 63 × 10-4 cm-1, characteristic of a mononuclear square-pyramidal copper(II) complexes. At LNT, the complex shows an isotropic spectrum with g|| = 2.254 and g⊥ = 2.071 and A|| = 160 × 10-4 cm-1. The Hamiltonian parameters are characteristic of distorted square pyramidal geometry. Cyclic voltammetric studies of the complex have indicated quasi-reversible behaviour in acetonitrile solution.

Crystal structure of a eukaryotic zinc-dependent histone deacetylase, human HDAC8, complexed with a hydroxamic acid inhibitor.

PubMed

Vannini, Alessandro; Volpari, Cinzia; Filocamo, Gessica; Casavola, Elena Caroli; Brunetti, Mirko; Renzoni, Debora; Chakravarty, Prasun; Paolini, Chantal; De Francesco, Raffaele; Gallinari, Paola; Steinkühler, Christian; Di Marco, Stefania

2004-10-19

Histone deacetylases (HDACs) are a family of enzymes involved in the regulation of gene expression, DNA repair, and stress response. These processes often are altered in tumors, and HDAC inhibitors have had pronounced antitumor activity with promising results in clinical trials. Here, we report the crystal structure of human HDAC8 in complex with a hydroxamic acid inhibitor. Such a structure of a eukaryotic zinc-dependent HDAC has not be described previously. Similar to bacterial HDAC-like protein, HDAC8 folds in a single alpha/beta domain. The inhibitor and the zinc-binding sites are similar in both proteins. However, significant differences are observed in the length and structure of the loops surrounding the active site, including the presence of two potassium ions in HDAC8 structure, one of which interacts with key catalytic residues. CD data suggest a direct role of potassium in the fold stabilization of HDAC8. Knockdown of HDAC8 by RNA interference inhibits growth of human lung, colon, and cervical cancer cell lines, highlighting the importance of this HDAC subtype for tumor cell proliferation. Our findings open the way for the design and development of selective inhibitors of HDAC8 as possible antitumor agents.

A threefold interpenetrated two-dimensional zinc(II) supramolecular architecture based on 3-nitrobenzoic acid and 4,4'-bipyridine.

PubMed

Tang, Long; Wang, Ji-Jiang; Fu, Feng; Wang, Sheng-Wen; Liu, Qi-Rui

2016-02-01

With regard to crystal engineering, building block or modular assembly methodologies have shown great success in the design and construction of metal-organic coordination polymers. The critical factor for the construction of coordination polymers is the rational choice of the organic building blocks and the metal centre. The reaction of Zn(OAc)2·2H2O (OAc is acetate) with 3-nitrobenzoic acid (HNBA) and 4,4'-bipyridine (4,4'-bipy) under hydrothermal conditions produced a two-dimensional zinc(II) supramolecular architecture, catena-poly[[bis(3-nitrobenzoato-κ(2)O,O')zinc(II)]-μ-4,4'-bipyridine-κ(2)N:N'], [Zn(C7H4NO4)2(C10H8N2)]n or [Zn(NBA)2(4,4'-bipy)]n, which was characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis and single-crystal X-ray diffraction analysis. The Zn(II) ions are connected by the 4,4'-bipy ligands to form a one-dimensional zigzag chain and the chains are decorated with anionic NBA ligands which interact further through aromatic π-π stacking interactions, expanding the structure into a threefold interpenetrated two-dimensional supramolecular architecture. The solid-state fluorescence analysis indicates a slight blue shift compared with pure 4,4'-bipyridine and HNBA.

Partitioning of zinc among common ferromagnesian minerals and implications for hydrothermal mobilization

USGS Publications Warehouse

Johnson, C.A.

1994-01-01

In systems where metals are scavenging from crystalline rocks by through-flowing fluids, the important host minerals must be dissolved or must undergo cation-exchange reactions with the fluid. Whereas copper resides in sulfides, zinc resides in magnetic and, to a lesser extent, in biotite, clinopyroxene and olivine. Magnetite is known from petrographic studies to be more resistant to alteration than sulfides. For metals extracted from crystalline rocks, the Cu:Zn mass ratio may thus decrease with progressive alteration. In systems where metals are scavenged from cooling magmas by exsolving fluids, the metals are partitioned among melt, fluid and any crystals that have fractionated. For zinc, crystal fractionation may be an important sink if magnetite or biotite crystallize before fluid saturation. The zinc concentrations of magmatic fluids will thus be reduced. -from Author

Bulk ZnO: Current Status, Challenges, and Prospects

DTIC Science & Technology

2009-04-01

von Wenckstern, H. Schmidt, M. Lorenz, and M. Grundmann, “Defects in virgin and N+-implanted ZnO single crystals studied by positron annihilation...characterization, and device applications of semiconductor and complex oxide thin films. He is a co-author of more than 50 papers in referred...REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) < 1 Abstract— Rediscovered in the last decade, zinc oxide

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2017-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2016-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Crystal Growth Furnace - An overview of the system configuration and planned experiments on the First United States Microgravity Laboratory mission

NASA Technical Reports Server (NTRS)

Srinivas, R.; Schaefer, D. A.

1992-01-01

The Crystal Growth Furnace (CGF) system configuration for the First United States Microgravity Laboratory (USML-1) mission is reviewed, and the planned on-orbit experiments are briefly described. The CGF is configured to accommodate four scientific experiments involving crystal growth which are based on the classical Bridgman method and CVT method, including vapor transport crystal growth of mercury cadmium telluride; crystal growth of mercury zinc telluride by directional solidification; seeded Bridgman growth of zinc-doped cadmium telluride; and Bridgman growth of selenium-doped gallium arsenide.

Improved synthesis of fine zinc borate particles using seed crystals

NASA Astrophysics Data System (ADS)

Gürhan, Deniz; Çakal, Gaye Ö.; Eroğlu, İnci; Özkar, Saim

2009-03-01

Zinc borate is a flame retardant additive used in polymers, wood applications and textile products. There are different types of zinc borate having different chemical compositions and structures. In this study, the production of zinc borate having the molecular formula of 2ZnO·3B 2O 3·3.5H 2O was reexamined by studying the effects of reaction parameters on the properties of product as well as the reaction kinetics. Production of zinc borate from the reaction of boric acid and zinc oxide in the presence of seed crystals was performed in a continuously stirred, temperature-controlled batch reactor having a volume of 1.5 L. Samples taken in regular time intervals during the experiments were analyzed for the concentration of zinc oxide and boron oxide in the solid as well as for the conversion of zinc oxide to zinc borate versus time. The zinc borate production reaction was fit to the logistic model. The reaction rate, reaction completion time, composition and particle size distribution of zinc borate product were determined by varying the following parameters: the boric acid to zinc oxide ratio (H 3BO 3:ZnO=3:1, 3.5:1, 5:1 and 7:1), the particle size of zinc oxide (10 and 25 μm), stirring rate (275, 400, 800 and 1600 rpm), temperature (75, 85 and 95 °C) and the size of seed crystals (10 and 2 μm). The products were also analyzed for particle size distribution. The experimental results showed that the reaction rate increases with the increase in H 3BO 3:ZnO ratio, particle size of zinc oxide, stirring rate and temperature. Concomitantly, the reaction completion time is decreased by increasing the H 3BO 3:ZnO ratio, stirring rate and temperature. The average particle sizes of the zinc borate products are in the range 4.3-16.6 μm (wet dispersion analysis).

Effect of zinc oxide nanoparticles on dielectric behavior of nematic liquid crystal

NASA Astrophysics Data System (ADS)

Sharma, Amit; Kumar, Pankaj; Malik, Praveen

2018-05-01

In this work, phase transition and dielectric behavior of nematic liquid crystal (NLC), E7 and zinc oxide (ZnO) nanoparticles (NPs) doped nematic liquid crystals are investigated. Effect of nano-particles dispersion is analyzed and compared with the dielectric behavior of E7 and E7-ZnO. Frequency dependent dielectric permittivity at various temperatures in nematic phase for E7 and E7-ZnO sample is also studied.

Synthesis and characterization of two new zinc(II) coordination polymers with bidentate flexible ligands: Formation of a 2D structure with (44.62)-sql topology

NASA Astrophysics Data System (ADS)

Lalegani, Arash; Khaledi Sardashti, Mohammad; Gajda, Roman; Woźniak, Krzysztof

2017-12-01

Zinc(II) coordination polymers [Zn(bip)2(NCS)2]n (1) and [Zn(μ-bbd)(N3)2]n (2) were synthesized by using the neutral flexible bidentate N-donor ligands 1,4-bis(3,5-dimethylpyrazolyl)butane (bbd) and 1,3-bis(imidazolyl)propane (bip), mono-anionic NCS- or N3-ligand and zinc(II) chloride salts. The results of the X-ray analyses demonstrate that in the structure of 1, the zinc(II) ion is located on an inversion center and exhibits an ZnN6 octahedral arrangement while, in the structure of 2, the zinc(II) ion adopts an ZnN4 tetrahedral geometry. In the polymer 1, the NCS groups are terminally N-bonded to the metal center and the each bip with anti-gauche conformation acts as bridging connecting four zinc(II) ions to form a two-dimensional network with a sql [point symbol (44.62)] topology while, in the polymer 1, the N3 groups are terminally bonded to the metal center and each bbd with anti-anti-anti conformation acts as bridging ligand connecting two zinc(II) ions to form a one-dimensional zig-zag chain. Coordination compounds 1 and 2 have been characterized by infrared spectroscopy, elemental analyses and single-crystal X-ray diffraction. Thermal analyses of polymers were also presented.

Growth of copper-zinc and copper-magnesium particles by gas-evaporation technique

NASA Astrophysics Data System (ADS)

Ohno, T.

1984-12-01

Fine particles of Cu-Zn and Cu-Mg systems of diameter less than 500 nm were prepared by evaporating the constituent metals simultaneously from two evaporation sources in an atmosphere of argon of 10 to 30 Torr. The composition, crystal structure and habit of the alloy particles were investigated by electron microscopy. The composition of the alloy particles varied depending on the growth zone of metal smoke and almost all phases known in Cu-Zn or Cu-Mg system were found at the same time. The particles with single phase showed generally well-defined crystal habits characteristic of their crystal structures. For the particles with two phases, a fixed lattice relation between the two phases was generally recognized. The formation process of the alloy particles is discussed through these observations.

Acoustoelectric current saturation in c-axis fiber-textured polycrystalline zinc oxide films

NASA Astrophysics Data System (ADS)

Pompe, T.; Srikant, V.; Clarke, D. R.

1996-12-01

Acoustoelectric current saturation, which until now has only been observed in piezoelectric single crystals, is observed in thin polycrystalline zinc oxide films. Epitaxial ZnO films on c-plane sapphire and textured ZnO polycrystalline films on fused silica both exhibit current saturation phenomenon. The values of the saturation current densities are in the range 105-106 A/cm2, depending on the carrier concentration in the film, with corresponding saturation electric fields of 3-5×103 V/cm. In addition to the current saturation, the electrical properties of the films degraded with the onset of the acoustoelectric effect but could be restored by annealing at 250 °C in a vacuum for 30 min.

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

Ramadhar, Timothy R.; Zheng, Shao -Liang; Chen, Yu -Sheng

A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collectionmore » times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: Practical guidelines for the crystalline sponge method

DOE PAGES

Ramadhar, Timothy R.; Zheng, Shao -Liang; Chen, Yu -Sheng; ...

2015-01-01

A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collectionmore » times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

Silicon-Based Examination of Gamma-Ray and Neutron Interactions with Solid State Materials

DTIC Science & Technology

2018-05-02

The objective of the research was to develop a fundamental understanding of the processes by which charge carriers interact in semiconductor...materials in order to aid in the development of advanced radiation detection materials. During the first three years of the research, our focus was primarily...the contact behavior and affect the charge transport. That information has been applied to single-crystal cadmium-zinc-telluride (CZT) and lead

New Trends in Research of Energetic Materials (5th Seminar) Held in Pardubice, Czech Republic on 24-25 Apr 2002

DTIC Science & Technology

2002-04-01

stearic acid, palmitic acid, octadecanol, zinc stearate, silicone grease, silicone oil, organosilicon resin , asphalt, and estane, as single or...small amount of urea was present. The product crystallized directly from the reaction mixture. The following reaction conditions were changed in the...triazacycloheptane (3) includes Mannich condensation of ethylenedinitramine with formaldehyde and monoethanolamine to give 3- ethanol- 1,5-dinitro-l1,3,5

Bragg Coherent Diffractive Imaging of Zinc Oxide Acoustic Phonons at Picosecond Timescales

DOE PAGES

Ulvestad, A.; Cherukara, M. J.; Harder, R.; ...

2017-08-29

Mesoscale thermal transport is of fundamental interest and practical importance in materials such as thermoelectrics. Coherent lattice vibrations (acoustic phonons) govern thermal transport in crystalline solids and are affected by the shape, size, and defect density in nanoscale materials. The advent of hard x-ray free electron lasers (XFELs) capable of producing ultrafast x-ray pulses has significantly impacted the understanding of acoustic phonons by enabling their direct study with x-rays. However, previous studies have reported ensemble-averaged results that cannot distinguish the impact of mesoscale heterogeneity on the phonon dynamics. Here we use Bragg coherent diffractive imaging (BCDI) to resolve the 4Dmore » evolution of the acoustic phonons in a single zinc oxide rod with a spatial resolution of 50 nm and a temporal resolution of 25 picoseconds. We observe homogeneous (lattice breathing/rotation) and inhomogeneous (shear) acoustic phonon modes, which are compared to finite element simulations. We investigate the possibility of changing phonon dynamics by altering the crystal through acid etching. Lastly, we find that the acid heterogeneously dissolves the crystal volume, which will significantly impact the phonon dynamics. In general, our results represent the first step towards understanding the effect of structural properties at the individual crystal level on phonon dynamics.« less

Bragg Coherent Diffractive Imaging of Zinc Oxide Acoustic Phonons at Picosecond Timescales

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

Ulvestad, A.; Cherukara, M. J.; Harder, R.

Mesoscale thermal transport is of fundamental interest and practical importance in materials such as thermoelectrics. Coherent lattice vibrations (acoustic phonons) govern thermal transport in crystalline solids and are affected by the shape, size, and defect density in nanoscale materials. The advent of hard x-ray free electron lasers (XFELs) capable of producing ultrafast x-ray pulses has significantly impacted the understanding of acoustic phonons by enabling their direct study with x-rays. However, previous studies have reported ensemble-averaged results that cannot distinguish the impact of mesoscale heterogeneity on the phonon dynamics. Here we use Bragg coherent diffractive imaging (BCDI) to resolve the 4Dmore » evolution of the acoustic phonons in a single zinc oxide rod with a spatial resolution of 50 nm and a temporal resolution of 25 picoseconds. We observe homogeneous (lattice breathing/rotation) and inhomogeneous (shear) acoustic phonon modes, which are compared to finite element simulations. We investigate the possibility of changing phonon dynamics by altering the crystal through acid etching. Lastly, we find that the acid heterogeneously dissolves the crystal volume, which will significantly impact the phonon dynamics. In general, our results represent the first step towards understanding the effect of structural properties at the individual crystal level on phonon dynamics.« less

Effect of doping with nickel ions on the structural state of a zinc oxide crystal

NASA Astrophysics Data System (ADS)

Dubinin, S. F.; Sokolov, V. I.; Parkhomenko, V. D.; Maksimov, V. I.; Gruzdev, N. B.

2009-10-01

The fine structure of a hexagonal zinc oxide crystal doped with nickel ions of the composition Zn1 - x Ni x O has been studied using neutron diffraction and magnetic measurements. It is established that even at very low doping levels ( x = 0.0004), the crystal undergoes local distortions in basal planes of the initial hexagonal lattice. The local distortions are assumed to be sources of the formation of ferromagnetism in compounds of this class.

Seeded Physical Vapor Transport of Cadmium-Zinc Telluride Crystals: Growth and Characterization

NASA Technical Reports Server (NTRS)

Palosz, W.; George, M. A.; Collins, E. E.; Chen, K.-T.; Zhang, Y.; Burger, A.

1997-01-01

Crystals of Cd(1-x)Zn(x)Te with x = 0.2 and 40 g in weight were grown on monocrystalline cadmium-zinc telluride seeds by closed-ampoule physical vapor transport with or without excess (Cd + Zn) in the vapor phase. Two post-growth cool-down rates were used. The crystals were characterized using low temperature photoluminescence, atomic force microscopy, chemical etching, X-ray diffraction and electrical measurements. No formation of a second, ZnTe-rich phase was observed.

Irradiation of zinc single crystal with 500 keV singly-charged carbon ions: surface morphology, structure, hardness, and chemical modifications

NASA Astrophysics Data System (ADS)

Waqas Khaliq, M.; Butt, M. Z.; Saleem, Murtaza

2017-07-01

Cylindrical specimens of (1 0 4) oriented zinc single crystal (diameter  =  6 mm and length  =  5 mm) were irradiated with 500 keV C+1 ions with the help of a Pelletron accelerator. Six specimens were irradiated in an ultra-high vacuum (~10‒8 Torr) with different ion doses, namely 3.94  ×  1014, 3.24  ×  1015, 5.33  ×  1015, 7.52  ×  1015, 1.06  ×  1016, and 1.30  ×  1016 ions cm-2. A field emission scanning electron microscope (FESEM) was utilized for the morphological study of the irradiated specimens. Formation of nano- and sub-micron size rods, clusters, flower- and fork-like structures, etc, was observed. Surface roughness of the irradiated specimens showed an increasing trend with the ions dose. Energy dispersive x-ray spectroscopy (EDX) helped to determine chemical modifications in the specimens. It was found that carbon content varied in the range 22.86-31.20 wt.% and that oxygen content was almost constant, with an average value of 10.16 wt.%. The balance content was zinc. Structural parameters, i.e. crystallite size and lattice strain, were determined by Williamson-Hall analysis using x-ray diffraction (XRD) patterns of the irradiated specimens. Both crystallite size and lattice strain showed a decreasing trend with the increasing ions dose. A good linear relationship between crystallite size and lattice strain was observed. Surface hardness depicted a decreasing trend with the ions dose and followed an inverse Hall-Petch relation. FTIR spectra of the specimens revealed that absorption bands gradually diminish as the dose of singly-charged carbon ions is increased from 3.94  ×  1014 ions cm-1 to 1.30  ×  1016 ions cm-1. This indicates progressive deterioration of chemical bonds with the increase in ion dose.

Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with different dimensionality (0D, 2D, 3D) and dimensionality change in the solid phase (0D→3D) induced by temperature

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

Fernández-Zapico, Eva; Montejo-Bernardo, Jose; Fernández-González, Alfonso

2015-05-15

Three new zinc(II) coordination polymers, [Zn(HO{sub 3}PCH{sub 2}CH{sub 2}COO)(C{sub 12}H{sub 8}N{sub 2})(H{sub 2}O)] (1), [Zn{sub 3}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2})](H{sub 2}O){sub 3.40} (2) and [Zn{sub 5}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 4}](H{sub 2}O){sub 0.32} (3), with different structural dimensionality (0D, 2D and 3D, respectively) have been prepared by hydrothermal synthesis, and their structures were determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system (P2{sub 1}/c) forming discrete dimeric units bonded through H-bonds, while compounds 2 and 3 crystallize in the triclinic (P−1) and the monoclinic (C2/c) systems, respectively.more » Compound 3, showing three different coordination numbers (4, 5 and 6) for the zinc atoms, has also been obtained by thermal treatment of 1 (probed by high-temperature XRPD experiments). The crystalline features of these compounds, related to the coordination environments for the zinc atoms in each structure, provoke the increase of the relative fluorescence for 2 and 3, compared to the free phenanthroline. Thermal analysis (TG and DSC) and XPS studies have been also carried out for all compounds. - Graphical abstract: Three new coordination compounds of zinc with 2-carboxyethylphosphonic acid (H{sub 2}PPA) and phenanthroline have been obtained by hydrothermal synthesis. The crystalline structure depends on the different coordination environments of the zinc atoms (see two comparative Zn{sub 6}-moieties). The influence of the different coordination modes of H{sub 2}PPA with the central atom in all structures have been studied, being found new coordination modes for this ligand. Several compounds show a significant increase in relative fluorescence with respect to the free phenanthroline. - Highlights: • Compounds have been obtained modifying the reaction time and the rate of reagents. • Dimensionality and crystalline structure is a function of the zinc environments. • New coordination modes for 2-carboxyethylphosphonic acid are reported. • 3D-compound presents three different coordination environments for the zinc atoms. • Fluorescence properties are related to the structural dimensionality.« less

Bimetallic Metal-Organic Frameworks for Controlled Catalytic Graphitization of Nanoporous Carbons

PubMed Central

Tang, Jing; Salunkhe, Rahul R.; Zhang, Huabin; Malgras, Victor; Ahamad, Tansir; Alshehri, Saad M.; Kobayashi, Naoya; Tominaka, Satoshi; Ide, Yusuke; Kim, Jung Ho; Yamauchi, Yusuke

2016-01-01

Single metal-organic frameworks (MOFs), constructed from the coordination between one-fold metal ions and organic linkers, show limited functionalities when used as precursors for nanoporous carbon materials. Herein, we propose to merge the advantages of zinc and cobalt metals ions into one single MOF crystal (i.e., bimetallic MOFs). The organic linkers that coordinate with cobalt ions tend to yield graphitic carbons after carbonization, unlike those bridging with zinc ions, due to the controlled catalytic graphitization by the cobalt nanoparticles. In this work, we demonstrate a feasible method to achieve nanoporous carbon materials with tailored properties, including specific surface area, pore size distribution, degree of graphitization, and content of heteroatoms. The bimetallic-MOF-derived nanoporous carbon are systematically characterized, highlighting the importance of precisely controlling the properties of the carbon materials. This can be done by finely tuning the components in the bimetallic MOF precursors, and thus designing optimal carbon materials for specific applications. PMID:27471193

Synthesis of hollow ZnO microspheres by an integrated autoclave and pyrolysis process.

PubMed

Duan, Jinxia; Huang, Xintang; Wang, Enke; Ai, Hanhua

2006-03-28

Hollow zinc oxide microspheres have been synthesized from a micro ZnBr2·2H2O precursor obtained by an autoclave process in bromoform steam at 220 °C /2.5 MPa. Field-emission scanning electron microscropy (FE-SEM) and transmission electron microscopy (TEM) show that the products are about 1.0 µm single crystal spherical particles with hollow interiors, partly open surfaces and walls self-assembled by ZnO nanoparticles. X-ray diffraction (XRD) analysis shows that the as-prepared ZnO hollow spheres are of a hexagonal phase structure. A possible formation mechanism is suggested on the basis of the shape evolution of ZnO nanostructures observed by SEM and TEM. The room-temperature photoluminescence (PL) spectrum shows UV emission around 386 nm and weak green emission peaks indicating that there are few defects in the single crystal grains of the ZnO microspheres.

Electrochemically assisted localized etching of ZnO single crystals in water using a catalytically active Pt-coated atomic force microscopy probe

NASA Astrophysics Data System (ADS)

Shibata, Takayuki; Yamamoto, Kota; Sasano, Junji; Nagai, Moeto

2017-09-01

This paper presents a nanofabrication technique based on the electrochemically assisted chemical dissolution of zinc oxide (ZnO) single crystals in water at room temperature using a catalytically active Pt-coated atomic force microscopy (AFM) probe. Fabricated grooves featured depths and widths of several tens and several hundreds of nanometers, respectively. The material removal rate of ZnO was dramatically improved by controlling the formation of hydrogen ions (H+) on the surface of the catalytic Pt-coated probe via oxidation of H2O molecules; this reaction can be enhanced by applying a cathodic potential to an additional Pt-wire working electrode in a three-electrode configuration. Consequently, ZnO can be dissolved chemically in water as a soluble Zn2+ species via a reaction with H+ species present in high concentrations in the immediate vicinity of the AFM tip apex.

Origins of low resistivity and Ge donor level in Ge ion-implanted ZnO bulk single crystals

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

Kamioka, K.; Oga, T.; Izawa, Y.

2013-12-04

The energy level of Ge in Ge-ion implanted ZnO single crystals is studied by Hall-effect and photoluminescence (PL) methods. The variations in resistivity from ∼10{sup 3} Ωcm for un-implanted samples to ∼10{sup −2} Ωcm for as-implanted ones are observed. The resistivity is further decreased to ∼10{sup −3} Ωcm by annealing. The origins of the low resistivity are attributed to both the zinc interstitial (Zn{sub i}) related defects and the electrical activated Ge donor. An activation energy of Ge donors estimated from the temperature dependence of carrier concentration is 102 meV. In PL studies, the new peak at 372 nm (3.33more » eV) related to the Ge donor is observed in 1000 °C annealed samples.« less

Abrasion and deformed layer formation of manganese-zinc ferrite in sliding contact with lapping tapes

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.; Tanaka, K.

1986-01-01

Wear experiments were conducted using replication electron microscopy and reflection electron diffraction to study abrasion and the deformed layers produced in single-crystal Mn-Zn ferrite simulated heads during contact with lapping tapes. The crystaline state of the head is changed drastically during the abrasion process. Crystalline states ranging from nearly amorphous to highly textured polycrystalline can be produced on the wear surface of a single-crystal Mn-Zn ferrite head. The total thickness of the deformed layer was approximately 0.8 microns. This thickness increased as the load and abrasive grit size increased. The anisotropic wear of the ferrite was found to be inversely proportional to the hardness of the wear surface. The wear was lower in the order 211 111 10 0110. The wear of the ferrite increased markedly with an increase in sliding velocity and abrasive grit size.

Optimal Magnetorheological Fluid for Finishing of Chemical-Vapor-Deposited Zinc Sulfide

NASA Astrophysics Data System (ADS)

Salzman, Sivan

Magnetorheological finishing (MRF) of polycrystalline, chemical-vapor- deposited zinc sulfide (ZnS) optics leaves visible surface artifacts known as "pebbles". These artifacts are a direct result of the material's inner structure that consists of cone-like features that grow larger (up to a few millimeters in size) as deposition takes place, and manifest on the top deposited surface as "pebbles". Polishing the pebble features from a CVD ZnS substrate to a flat, smooth surface to below 10 nm root-mean-square is challenging, especially for a non-destructive polishing process such as MRF. This work explores ways to improve the surface finish of CVD ZnS processed with MRF through modification of the magnetorheological (MR) fluid's properties. A materials science approach is presented to define the anisotropy of CVD ZnS through a combination of chemical and mechanical experiments and theoretical predictions. Magnetorheological finishing experiments with single crystal samples of ZnS, whose cuts and orientations represent most of the facets known to occur in the polycrystalline CVD ZnS, were performed to explore the influence of material anisotropy on the material removal rate during MRF. By adjusting the fluid's viscosity, abrasive type concentration, and pH to find the chemo-mechanical conditions that equalize removal rates among all single crystal facets during MRF, we established an optimized, novel MR formulation to polish CVD ZnS without degrading the surface finish of the optic.

Synthesis of framework isomer MOFs containing zinc and 4-tetrazolyl benzenecarboxylic acid via a structure directing solvothermal approach

DOE PAGES

Ordonez, Carlos; Kinnibrugh, Tiffany L.; Xu, Hongwu; ...

2015-04-02

The solvothermal synthesis of framework isomers was carried out using the hybrid carboxylate and tetrazolate functional ligand, 4-tetrazolyl benzenecarboxylic acid (H₂TBC, TBC = 4-tetrazolyl benzenecarboxylate) and zinc. H₂TBC was also synthesized with the solvothermal approach, and is referred herein as structure 1. Using single-crystal X-ray diffraction, we found that the tetrazolate groups of TBC show an unusual “opposite-on” coordination mode with zinc. Three previously characterized metal-organic frameworks (MOFs) were obtained by systematically changing the solvents of the H₂TBC-Zn reaction, (1) ZnTBC, 2, which has a non-porous structure; (2) Zn₂(TBC)₂(H2O), 3, which has an amphiphilic pore structure and (3) Zn₂(TBC)₂{guest}, 4,more » which is porous and has channels containing uncoordinated N heteroatoms. Fluorescence spectra of 4 reveal a strong blue emission mainly from the TBC ligands.« less

Synthesis and characterization of a new zinc(II) complex with tetradentate azo-thioether ligand: X-ray structure, DNA binding study and DFT calculation

NASA Astrophysics Data System (ADS)

Mondal, Apurba Sau; Pramanik, Ajoy Kumar; Patra, Lakshman; Manna, Chandan Kumar; Mondal, Tapan Kumar

2017-10-01

A new zinc(II) complex, [Zn(L)(H2O)](ClO4) (1) with azo-thioether containing NSNO donor ligand, 3-(2-(2-((pyridin-2-ylmethyl)thio)phenyl)hydrazono)pentane-2,4-dione (HL) is synthesized and characterized by several spectroscopic techniques. The distorted square based pyramidal (DSBP) geometry is confirmed by single crystal X-ray structure. The ability of the complex to bind with CT DNA is investigated by UV-vis method and the binding constant is found to be 4.16 × 104 M-1. Competitive binding study with ethidium bromide (EB) by fluorescence method suggests that the zinc(II) complex efficiently displaces EB from EB-DNA. The Stern-Volmer dynamic quenching constant, Ksv is found to be 1.2 × 104 M-1. Theoretical calculations by DFT and TDDFT/CPCM methods are used to interpret the electronic structure and UV-vis spectrum of the complex.

Environmental Degradation of Materials: Surface Chemistry Related to Stress Corrosion Cracking

NASA Technical Reports Server (NTRS)

Schwarz, J. A.

1985-01-01

Parallel experiments have been performed in order to develop a comprehensive model for stress cracking (SCC) in structural materials. The central objective is to determine the relationship between the activity and selectivity of the microstructure of structural materials to their dissolution kinetics and experimentally measured SCC kinetics. Zinc was chosen as a prototype metal system. The SCC behavior of two oriented single-crystal disks of zinc in a chromic oxide/sodium sulfate solution (Palmerton solution) were determined. It was found that: (1) the dissolution rate is strongly (hkil)-dependent and proportional to the exposure time in the aggressive environment; and (2) a specific slip system is selectively active to dissolution under applied stress and this slip line controls crack initiation and propagation. As a precursor to potential microgrvity experiments, electrophoretic mobility measurements of zinc particles were obtained in solutions of sodium sulfate (0.0033 M) with concentrations of dissolved oxygen from 2 to 8 ppm. The equilibrium distribution of exposed oriented planes as well as their correlation will determine the particle mobility.

Zinc oxide nanowire gamma ray detector with high spatiotemporal resolution

NASA Astrophysics Data System (ADS)

Mayo, Daniel C.; Nolen, J. Ryan; Cook, Andrew; Mu, Richard R.; Haglund, Richard F.

2016-03-01

Conventional scintillation detectors are typically single crystals of heavy-metal oxides or halides doped with rare-earth ions that record the recombination of electron-hole pairs by photon emission in the visible to ultraviolet. However, the light yields are typically low enough to require photomultiplier detection with the attendant instrumental complications. Here we report initial studies of gamma ray detection by zinc oxide (ZnO) nanowires, grown by vapor-solid deposition. The nanowires grow along the c-axis in a wurtzite structure; they are typically 80 nm in diameter and have lengths of 1- 2 μm. The nanowires are single crystals of high quality, with a photoluminescence (PL) yield from band-edge exciton emission in the ultraviolet that is typically one hundred times larger than the PL yield from defect centers in the visible. Nanowire ensembles were irradiated by 662 keV gamma rays from a Cs-137 source for periods of up to ten hours; gamma rays in this energy range interact by Compton scattering, which in ZnO creates F+ centers that relax to form singly-charged positive oxygen vacancies. Following irradiation, we fit the PL spectra of the visible emission with a sum of Gaussians at the energies of the known defects. We find highly efficient PL from the irradiated area, with a figure of merit approaching 106 photons/s/MeV of deposited energy. Over a period of days, the singly charged O+ vacancies relax to the more stable doubly charged O++ vacancies. However, the overall defect PL returns to pre-irradiation values after about a week, as the vacancies diffuse to the surface of these very thin nanowires, indicating that a self-healing process restores the nanowires to their original state.

Synthesis and structures of bis-ligated zinc complexes supported by tridentate ketoimines that initiate L-lactide polymerization.

PubMed

Gerling, Kimberly A; Rezayee, Nomaan M; Rheingold, Arnold L; Green, David B; Fritsch, Joseph M

2014-11-21

Eight bis-ligated, homoleptic, zinc complexes were synthesized through the reaction of NNO Schiff base ketoimines bearing varying substituents with diethyl zinc in an inert atmosphere glovebox at room temperature and isolated in 62-95% yield. The complexes were characterized with (1)H, (13)C, and (19)F nuclear magnetic resonance spectroscopy, absorbance spectroscopy, high resolution mass spectrometry, elemental analysis, and single crystal X-ray crystallography. The complexes were shown to adopt distorted octahedral coordination geometry around zinc. The (1)H and (19)F NMR spectra of complexes 1-7 showed stable zinc coordination at 300 K while the effect of steric encumbrance and two trifluoromethyl groups in complex 8 was investigated with variable temperature NMR. The bis-ligated zinc complexes were effective initiators for the ring opening polymerization of L-lactide into poly-L-lactic acid (PLLA). With [L-lac]/[Zn complex] = 50, the bis-ligated zinc complexes yielded percentage conversion of 14-98% with polymerization times varying from 15-1440 min, where the longest reaction times were required when two trifluoromethyl groups were present. The addition of 4-fluorophenol co-catalyst resulted in up to a 5-fold increase in the percentage conversion in toluene solution and up to a 14-fold increase in bulk melt polymerization with reductions in the poly-dispersity index values for the isolated PLLA. Addition of 4-fluorophenol to complex 1 was studied with (1)H and (19)F NMR and appeared to yield an in situ generated zinc alkoxide complex.

Self-assembled 3D zinc borate florets via surfactant assisted synthesis under moderate pressures: Process temperature dependent morphology study

NASA Astrophysics Data System (ADS)

Mahajan, Dhiraj S.; Deshpande, Tushar; Bari, Mahendra L.; Patil, Ujwal D.; Narkhede, Jitendra S.

2018-04-01

In the present study, we prepared zinc borates using aqueous phase synthesis under moderate pressures (MP) (<150 psi) with ethanol as a co-solvent in the presence of a quaternary ammonium surfactant-Cetyltrimethylammonium bromide (CTAB). 3D morphologies of self-assembled zinc borate (Zn(H2O)B2O4 · 0.12 H2O, Zn3B6O12 · 3.5H2O, ZnB2O4) resembling flower-like structures were obtained by varying temperature under moderate pressure conditions. Synthesized zinc borates’ florets were morphologically characterized by Field Emission Scanning Electron Microscopy. The x-ray diffractions of borate species reveal rhombohydra, monoclinic and cubic phases of zinc borate crystals as a function of process temperature. Additionally, thermal analysis confirms excellent dehydration/degradation behavior for the zinc borate crystals synthesized at moderate pressures and elevated temperatures and could be utilized as potential flame retardant fillers in the polymer matrices.

Multi-Element CZT Array for Nuclear Safeguards Applications

NASA Astrophysics Data System (ADS)

Kwak, S.-W.; Lee, A.-R.; Shin, J.-K.; Park, U.-R.; Park, S.; Kim, Y.; Chung, H.

2016-12-01

Due to its electronic properties, a cadmium zinc telluride (CZT) detector has been used as a hand-held portable nuclear measurement instrument. However, a CZT detector has low detection efficiency because of a limitation of its single crystal growth. To address its low efficiency, we have constructed a portable four-CZT array based gamma-ray spectrometer consisting of a CZT array, electronics for signal processing and software. Its performance has been characterized in terms of energy resolution and detection efficiency using radioactive sources and nuclear materials. Experimental results showed that the detection efficiency of the four-CZT array based gamma-ray spectrometer was much higher than that of a single CZT detector in the array. The FWHMs of the CZT array were 9, 18, and 21 keV at 185.7, 662, and 1,332 keV, respectively. Some gamma-rays in a range of 100 keV to 200 keV were not clear in a single crystal detector while those from the CZT array system were observed to be clear. The energy resolution of the CZT array system was only slightely worse than those of the single CZT detectors. By combining several single crystals and summing signals from each single detector at a digital electronic circuit, the detection efficiency of a CZT array system increased without degradation of its energy resolution. The technique outlined in this paper shows a very promising method for designing a CZT-based gamma-ray spectroscopy that overcomes the fundamental limitations of a small volume CZT detector.

Understanding Growth Rate Limitations in Production of Single-Crystal Cadmium Zinc Telluride (CZT) by the Traveling Heater Method (THM)

NASA Astrophysics Data System (ADS)

Peterson, Jeffrey H.

Cadmium telluride (CdTe) and cadmium zinc telluride (CZT) are important optoelectronic materials with applications ranging from medical imaging to nuclear materials monitoring. However, CZT and CdTe have long been plagued by second-phase particles, inhomogeneity, and other defects. The traveling heater method (THM) is a promising approach for growing CZT and other compound semiconductors that has been shown to grow detector-grade crystals. In contrast to traditional directional solidification, the THM consists of a moving melt zone that simultaneously dissolves a polycrystalline feed while producing a single-crystal of material. Additionally, the melt is highly enriched in tellurium, which allows for growth at lower temperatures, limiting the presence of precipitated tellurium second-phase particles in the final crystal. Unfortunately, the THM growth of CZT is limited to millimeters per day when other growth techniques can grow an order of magnitude faster. To understand these growth limits, we employ a mathematical model of the THM system that is formulated to realistically represent the interactions of heat and species transport, fluid flow, and interfacial dissolution and growth under conditions of local thermodynamic equilibrium and steady-state growth. We examine the complicated interactions among zone geometry, continuum transport, phase change, and fluid flow driven by buoyancy. Of particular interest and importance is the formation of flow structures in the liquid zone of the THM that arise from the same physical mechanism as lee waves in atmospheric flows and demonstrate the same characteristic Brunt-Vaisala scaling. We show that flow stagnation and reversal associated with lee-wave formation are responsible for the accumulation of tellurium and supercooled liquid near the growth interface, even when the lee-wave vortex is not readily apparent in the overall flow structure. The supercooled fluid is posited to result in morphological instability at growth rates far below the limit predicted by the classical criterion by Tiller et al. for constitutional supercooling.

Synthesis, crystal structure and investigation of mononuclear copper(II) and zinc(II) complexes of a new carboxylate rich tripodal ligand and their interaction with carbohydrates in alkaline aqueous solution

PubMed Central

Stewart, Christopher D.; Pedraza, Mayra; Arman, Hadi; Fan, Hua-Jun; Schilling, Eduardo Luiz; Szpoganicz, Bruno; Musie, Ghezai T.

2016-01-01

A new carboxylate rich asymmetric tripodal ligand, N-[2-carboxybenzomethyl]-N-[carboxymethyl]-β-alanine (H3camb), and its di-copper(II), (NH4)2[1]2, and di-zinc(II), ((CH3)4 N)2[2]2, complexes have been synthesized as carbohydrate binding models in aqueous solutions. The ligand and complexes have been fully characterized using several techniques, including single crystal X-ray diffraction. The interactions of (NH4)2[1]2 and ((CH3)4 N)2[2]2 with D-glucose, D-mannose, D-xylose and xylitol in aqueous alkaline media were investigated using UV–Vis and 13C-NMR spectroscopic techniques, respectively. The molar conductance, NMR and ESI–MS studies indicate that the complexes dissociate in solution to produce the respective complex anions, 1− and 2−. Complexes 1− and 2− showed chelating ability towards the naturally abundant and biologically relevant sugars, D-glucose, D-mannose, D-xylose, and xylitol. The complex ions bind to one molar equivalent of the sugars, even in the presence of stoichiometric excess of the substrates, in solution. Experimentally obtained spectroscopic data and computational results suggest that the substrates bind to the metal center in a bidentate fashion. Apparent binding constant values, pKapp, between the complexes and the substrates were determined and a specific mode of substrate binding is proposed. The pKapp and relativistic density functional theory (DFT) calculated Gibbs free energy values indicate that D-mannose displayed the strongest interaction with the complexes. Syntheses, characterizations, detailed substrate binding studies using spectroscopic techniques, single crystal X-ray diffraction and geometry optimizations of the complex-substrates with DFT calculations are also reported. PMID:25969174

Spectroscopic study of gel grown L-Valine Zinc Glycine Thiourea Sulfate (VZGTS) crystal: A novel NLO crystal

NASA Astrophysics Data System (ADS)

Rathod, Kiran T.; Patel, I. B.

2017-05-01

In recent years, organometalic non linear optical (NLO) materials have attained immense appeal form researchers due to its range of technological applications in photonic field and optoelectronic technology. In present research work, novel semi organic NLO L-Valine Zinc Glycine Thiourea Sulfate crystals (VZGTS) with different morphologies were grown by gel method at ambient temperature. Presence and identification of functional groups were confirmed by FITR analysis. Spectroscopic studies were carried out for it. The UV-Vis spectroscopy is recorded for crystal. PL study stats that the crystal has insulating nature. Spectroscopic study shows that this crystal has good transparency in the case of fundamental wavelength of Nd : YAG laser. Second Harmonic Generation (SHG) efficiency was confirmed by Kurtz - Perry powder method. Results are discussed in the paper.

Three-dimensional structure of porcine pancreatic carboxypeptidase B with an acetate ion and two zinc atoms in the active site

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

Akparov, V. Kh., E-mail: valery@akparov.ru; Timofeev, V. I., E-mail: tostars@mail.ru; Maghsoudi, N. N., E-mail: maghsudi@yahoo.com

2017-03-15

Crystals of porcine pancreatic carboxypeptidase B (CPB) were grown by the capillary counter-diffusion method in the presence of polyethylene glycol and zinc acetate. The three-dimensional structure of CPB was determined at 1.40 Å resolution using the X-ray diffraction data set collected from the crystals of the enzyme at the SPring 8 synchrotron facility and was refined to R{sub fact} = 17.19%, R{sub free} = 19.78%. The structure contains five zinc atoms, two of which are present in the active site of the enzyme, and an acetate ion. The arrangement of an additional zinc atom in the active site and themore » acetate ion is different from that reported by Yoshimoto et al.« less

Zinc in Entamoeba invadens.

NASA Technical Reports Server (NTRS)

Morgan, R. S.; Sattilaro, R. F.

1972-01-01

Atomic absorption spectroscopy, electron microprobe analysis, and dithizone staining of trophozoites and cysts of Entamoeba invadens demonstrate that these cells have a high concentration of zinc (approximately one picogram per cell or 1% of their dry weight). In the cysts of this organism, the zinc is confined to the chromatoid bodies, which previous work has shown to contain crystals of ribosomes. The chemical state and function of this zinc are unknown.

Bio-inspired band gap engineering of zinc oxide by intracrystalline incorporation of amino acids.

PubMed

Brif, Anastasia; Ankonina, Guy; Drathen, Christina; Pokroy, Boaz

2014-01-22

Bandgap engineering of zinc oxide semiconductors can be achieved using a bio-inspired method. During a bioInspired crystallization process, incorporation of amino acids into the crystal structure of ZnO induces lattice strain that leads to linear bandgap shifts. This allows for fine tuning of the bandgap in a bio-inspired route. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hydrothermal synthesis and structural characterization of a novel three-dimensional supramolecular framework constructed by zinc salt and pyridine-2,5-dicarboxylate

NASA Astrophysics Data System (ADS)

Wang, Xinlong; Qin, Chao; Wang, Enbo; Hu, Changwen; Xu, Lin

2004-07-01

A novel metal-organic coordination polymer, [Zn(PDB)(H 2O) 2] 4 n (H 2PDB=pyridine-2,5-dicarboxylic acid), has been hydrothermally synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. Colorless crystals crystallized in the triclinic system, space group P-1, a=7.0562(14) Å, b=7.38526(15) Å, c=18.4611(4) Å, α=90.01(3)°, β=96.98(3)°, γ=115.67(3)°, V=859.1(3) Å 3, Z=1 and R=0.0334. The structure of the compound exhibits a novel three-dimensional supramolecular network, mainly based on multipoint hydrogen bonds originated from within and outside of a large 24-membered ring. Interestingly, the three-dimensional network consists of one-dimensional parallelogrammic channels in which coordinated water molecules point into the channel wall.

Zinc-Nucleated D 2 and H 2 Crystal Formation from Their Liquids

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

Bernat, T. P.; Petta, N.; Kozioziemski, B.

Calorimetric measurements at University of Rochester Laboratory for Laser Energetics of D 2 crystallization from the melt indicate that zinc can act as a heterogeneous nucleation seed with suppressed supercooling. We further studied in this paper this effect for a variety of zinc substrates using the optical-access cryogenic sample cell at Lawrence Livermore National Laboratory. Small supercoolings are observed, some as low as 5 mK, but results depend on the zinc history and sample preparation. In general, thin samples prepared by physical vapor deposition were not effective in nucleating crystal formation. Larger (several-millimeter) granules showed greater supercooling suppression, depending onmore » surface modification and granule size. Surfaces of these granules are morphologically varied and not uniform. Scanning electron microscope images were not able to correlate any particular surface feature with enhanced nucleation. Finally, application of classical nucleation theory to the observed variation of supercooling level with granule size is consistent with nucleation features with sizes <100 nm and with wetting angles of a few degrees.« less

Zinc-Nucleated D 2 and H 2 Crystal Formation from Their Liquids

DOE PAGES

Bernat, T. P.; Petta, N.; Kozioziemski, B.; ...

2016-09-01

Calorimetric measurements at University of Rochester Laboratory for Laser Energetics of D 2 crystallization from the melt indicate that zinc can act as a heterogeneous nucleation seed with suppressed supercooling. We further studied in this paper this effect for a variety of zinc substrates using the optical-access cryogenic sample cell at Lawrence Livermore National Laboratory. Small supercoolings are observed, some as low as 5 mK, but results depend on the zinc history and sample preparation. In general, thin samples prepared by physical vapor deposition were not effective in nucleating crystal formation. Larger (several-millimeter) granules showed greater supercooling suppression, depending onmore » surface modification and granule size. Surfaces of these granules are morphologically varied and not uniform. Scanning electron microscope images were not able to correlate any particular surface feature with enhanced nucleation. Finally, application of classical nucleation theory to the observed variation of supercooling level with granule size is consistent with nucleation features with sizes <100 nm and with wetting angles of a few degrees.« less

Investigation of Artificial Forced Cooling in the Bridgman Crystal Growth of Cadmium Zinc Telluride

NASA Astrophysics Data System (ADS)

Liu, Juncheng; Li, Jiao; Zhang, Guodong; Li, Changxing; Lennon, Craig; Sivananthan, Siva

2007-08-01

The effects of artificial forced cooling on the solid liquid interface and on solute segregation were investigated by modeling the vertical Bridgman method for the single-crystal growth of CdZnTe, taking into consideration effects such as increasing the axial outward heat flux from the crucible bottom, the radial outward heat flux from the crucible wall, and the carbon film thickness on the crucible inner wall. Axial artificially forced cooling noticeably increases convection and the temperature gradient in the melt next to the solid liquid interface, and substantially reduces interface concavity at the initial solidification stage. Interface concavity increases a little when the solidification proceeds further, however. Axial artificially forced cooling reduces radial solute segregation of the initial segment of the grown crystal and slightly increases the solute iso-concentration segment. Radial artificially forced cooling enhances melt convection substantially, affects solid liquid interface concavity only slightly, and hardly affects solute segregation in the grown crystal. Doubling the carbon film thickness weakens convection of the melt in front of the interface, substantially increases interface concavity, and hardly affects solute segregation in the grown crystal.

Crystallization and preliminary X-ray crystallographic analysis of two vascular apoptosis-inducing proteins (VAPs) from Crotalus atrox venom

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

Igarashi, Tomoko; Oishi, Yuko; Araki, Satohiko

Vascular apoptosis-inducing protein 1 (VAP1) and VAP2 from C. atrox venom were crystallized in variety of different crystal forms. Diffraction data sets were obtained to 2.5 and 2.15 Å resolution for VAP1 and VAP2, respectively. VAPs are haemorrhagic snake-venom toxins belonging to the reprolysin family of zinc metalloproteinases. In vitro, VAPs induce apoptosis specifically in cultured vascular endothelial cells. VAPs have a modular structure that bears structural homology to mammalian ADAMs (a disintegrin and metalloproteinases). VAP1 is a homodimer with a MW of 110 kDa in which the monomers are connected by a single disulfide bridge. VAP2 is homologous tomore » VAP1 and exists as a monomer with a MW of 55 kDa. In the current study, several crystal forms of VAP1 and VAP2 were obtained using the vapour-diffusion method and diffraction data sets were collected using SPring-8 beamlines. The best crystals of VAP1 and VAP2 generated data sets to 2.5 and 2.15 Å resolution, respectively.« less

Characterizing and simulation the scintillation properties of zinc oxide nanowires in AAO membrane for medical imaging applications

NASA Astrophysics Data System (ADS)

Esfandi, F.; Saramad, S.; Rezaei Shahmirzadi, M.

2017-07-01

In this work, a new method is proposed for extracting some X-ray detection properties of ZnO nanowires electrodeposited on Anodized Aluminum Oxide (AAO) nanoporous template. The results show that the detection efficiency for 12μm thickness of zinc oxide nano scintillator at an energy of 9.8 keV, near the K-edge of ZnO (9.65 keV), is 24%. The X-rays that interact with AAO can also generate electrons that reach the nano scintillator. The scintillation events of these electrons are seen as a low energy tail in the spectrum. In addition, it is found that all the X-rays that are absorbed in 300 nm thickness of the gold layer on the top of the zinc oxide nanowires can participate in the scintillation process with an efficiency of 6%. Hence, the scintillation detection efficiency of the whole detector for 9.8 keV X-ray energy is 30%. The simulation results from Geant4 and the experimental detected photons per MeV energy deposition are also used to extract the light yield of the zinc oxide nano scintillator. The results show that the light yield of the zinc oxide nanowires deposited by the electrochemical method is approximately the same as for single crystal zinc oxide scintillator (9000). Much better spatial resolution of this nano scintillator in comparison to the bulk ones is an advantage which candidates this nano scintillator for medical imaging applications.

Growth of CdZnTe Crystals for Radiation Detector Applications by Directional Solidification

NASA Technical Reports Server (NTRS)

Su, Ching-Hua

2014-01-01

Advances in Cadmium Zinc Telluride (Cd(sub 1-x)Zn(sub x)Te) growth techniques are needed for the production of large-scale arrays of gamma and x-ray astronomy. The research objective is to develop crystal growth recipes and techniques to obtain large, high quality CdZnTe single crystal with reduced defects, such as charge trapping, twinning, and tellurium precipitates, which degrade the performance of CdZnTe and, at the same time, to increase the yield of usable material from the CdZnTe ingot. A low gravity material experiment, "Crystal Growth of Ternary Compound Semiconductors in Low Gravity Environment", will be performed in the Material Science Research Rack (MSRR) on International Space Station (ISS). One section of the flight experiment is the melt growth of CdZnTe ternary compounds. This talk will focus on the ground-based studies on the growth of Cd(sub 0.80)Zn(sub 0.20)Te crystals for radiation detector applications by directional solidification. In this investigation, we have improved the properties that are most critical for the detector applications (electrical properties and crystalline quality): a) Electrical resistivity: use high purity starting materials (with reproducible impurity levels) and controlled Cd over pressure during growth to reproducibly balance the impurity levels and Cd vacancy concentration b) Crystalline quality: use ultra-clean growth ampoule (no wetting after growth), optimized thermal profile and ampoule design, as well as a technique for supercool reduction to growth large single crystal with high crystalline quality

Synthesis, structural characterization and DNA interaction of zinc complex from 2,6-diacetylpyridine dihydrazone and {4-[(2E)-2-(hydroxyimino)acetyl]phenoxy} acetic acid.

PubMed

Gup, Ramazan; Gökçe, Cansu; Dilek, Nefise

2015-03-01

A new water soluble zinc complex has been prepared and structurally characterized. The Zn(II) complex was synthesized by the reaction of 2,6-diacetylpyridine dihydrazone (dph) with {4-[(2E)-2-(hydroxyimino)acetyl]phenoxy} acetic acid (H₂L) in the presence of zinc(II) acetate. Single crystal X-ray diffraction study revealed that the zinc ion is situated in distorted trigonal-bipyramidal environment where the equatorial position is occupied by the nitrogen atom of pyridine ring and the oxygen atoms of acetate groups of two oxime ligands (H₂L) whereas the axial positions of the zinc complex are occupied by the imine nitrogen atoms of dph ligand. Characterization of the complex with FTIR, (1)H and (13)C NMR, UV-vis and elemental analysis also confirmed the proposed structure. Interaction of the Zn(II) complex with calf-thymus DNA (CT-DNA) was investigated through UV-vis spectroscopy and viscosity measurements. The results suggest that the complex preferably bind to DNA through the groove binding mode. The zinc complex cleaves plasmid pBR 322 DNA in the presence and absence of an oxidative agent (H₂O₂), possibly through a hydrolytic pathway which is also supported by DNA cleave experiments in the presence of different radical scavengers. The nuclease activity of the zinc complex significantly depends on concentration of the complex and incubation time both in the presence and absence of H₂O₂. DNA cleave activity is inhibited in the presence of methyl green indicating that the zinc complex seems to bind the major groove of DNA. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis of a zinc(II) complex with hexadentate N4S2 donor thioether ligand: X-ray structure, DNA binding study and DFT computation

NASA Astrophysics Data System (ADS)

Mondal, Apurba Sau; Jana, Mahendra Sekhar; Manna, Chandan Kumar; Naskar, Rahul; Mondal, Tapan Kumar

2018-07-01

A new zinc(II) complex, [Zn(L)](ClO4) with hexadentate N4S2 donor azo-thioether ligand (HL) was synthesized and characterized by several spectroscopic techniques. The structure was confirmed by single crystal X-ray analysis. The interaction of the complex with CT DNA was investigated by UV-vis method and binding constant is found to be 6.6 × 104 M-1. Competitive binding titration with ethidium bromide (EB) by fluorescence titration method reveals that the complex efficiently displaces EB from EB-DNA system and the Stern-Volmer dynamic quenching constant, Ksv is found to be 2.6 × 104 M-1. DFT and TDDFT calculations were carried out to interpret the electronic structure and electronic spectra of the complex.

A heterojunction photocatalyst composed of zinc rhodium oxide, single crystal-derived bismuth vanadium oxide, and silver for overall pure-water splitting under visible light up to 740 nm.

PubMed

Kobayashi, Ryoya; Takashima, Toshihiro; Tanigawa, Satoshi; Takeuchi, Shugo; Ohtani, Bunsho; Irie, Hiroshi

2016-10-12

We recently reported the synthesis of a solid-state heterojunction photocatalyst consisting of zinc rhodium oxide (ZnRh 2 O 4 ) and bismuth vanadium oxide (Bi 4 V 2 O 11 ), which functioned as hydrogen (H 2 ) and oxygen (O 2 ) evolution photocatalysts, respectively, connected with silver (Ag). Polycrystalline Bi 4 V 2 O 11 (p-Bi 4 V 2 O 11 ) powders were utilized to form ZnRh 2 O 4 /Ag/p-Bi 4 V 2 O 11 , which was able to photocatalyze overall pure-water splitting under red-light irradiation with a wavelength of 700 nm (R. Kobayashi et al., J. Mater. Chem. A, 2016, 4, 3061). In the present study, we replaced p-Bi 4 V 2 O 11 with a powder obtained by pulverizing single crystals of Bi 4 V 2 O 11 (s-Bi 4 V 2 O 11 ) to form ZnRh 2 O 4 /Ag/s-Bi 4 V 2 O 11 , and demonstrated that this heterojunction photocatalyst had enhanced water-splitting activity. In addition, ZnRh 2 O 4 /Ag/s-Bi 4 V 2 O 11 was able to utilize nearly the entire range of visible light up to a wavelength of 740 nm. These properties were attributable to the higher O 2 evolution activity of s-Bi 4 V 2 O 11 .

Synthesis, structure and photoluminescence of (PLAGH){sub 2}[ZnCl{sub 4}] and comparative analysis of photoluminescence properties with tris(2,2′-bipyridine)ruthenium(II)

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

Radanović, Mirjana M.; Jelić, Miodrag G., E-mail: jelicmgm@uns.ac.rs; Romčević, Nebojša Ž.

Highlights: • New zinc(II) complex with pyridoxalaminoguanidine was synthesized. • The enhancement of the photoluminescence due to the compound formation was achieved. • Very high photoluminescence of Zn(II) compound was noticed. • Comparative analysis of photoluminescence with tris(2,2′-bipyridine) ruthenium(II) was provided. - Abstract: The first compound of zinc(II) containing pyridoxalaminoguanidine has been synthesized and characterized by elemental analysis, infrared spectra, conductometric measurements and X-ray crystallography. Single crystals of the compound were obtained in the reaction of methanolic solution of zinc(II) chloride and pyridoxalaminoguanidine hydrochloride. In this compound the coordination of chelate ligand is absent and tetrachlorido complex of zinc(II) withmore » pyridoxalaminuguanidinium cation as contraion is obtained. Photoluminescence spectra were measured. Lorentzian multipeak technique was used to determine peak wavelengths and their intensities. Photoluminescence spectroscopy upon 325, 488 and 514 nm laser excitation light was used to obtain results. This novel compound of zinc(II) was compared to the well-known organic light emitting diode material—ruthenium(II) complex with bypiridine i.e., tris(2,2′-bipyridine)ruthenium(II), under the same circumstances and the identical experimental setup. A scheme of energy levels and transitions is proposed to explain the obtained experimental results.« less

Crystal structure of E. coli ZinT with one zinc-binding mode and complexed with citrate.

PubMed

Chen, Jinli; Wang, Lulu; Shang, Fei; Dong, Yuesheng; Ha, Nam-Chul; Nam, Ki Hyun; Quan, Chunshan; Xu, Yongbin

2018-06-02

The ZnuABC ATP-binding cassette transporter found in gram-negative bacteria has been implicated in ensuring adequate zinc import into Zn(II)-poor environments. ZinT is an essential component of ZnuABC and contributes to metal transport by transferring metals to ZnuA, which delivers them to ZnuB in periplasmic zinc recruitment. Although several structures of E. coli ZinT have been reported, its zinc-binding sites and oligomeric state have not been clearly identified. Here, we report the crystal structure of E. coli ZinT at 1.76 Å resolution. This structure contains one zinc ion in its calycin-like domain, and this ion is coordinated by three highly conserved histidine residues (His167, His176 and His178). Moreover, three oxygen atoms (O 1 , O 6 and O 7 ) from the citrate molecule interact with zinc, giving the zinc ion stable octahedral coordination. Our EcZinT structure shows the fewest zinc ions bound of all reported EcZinT structures. Crystallographic packing and size exclusion chromatography suggest that EcZinT prefers to form monomers in solution. Our results provide insights into the molecular function of ZinT. Copyright © 2018. Published by Elsevier Inc.

Crystal structure of the UBR-box from UBR6/FBXO11 reveals domain swapping mediated by zinc binding.

PubMed

Muñoz-Escobar, Juliana; Kozlov, Guennadi; Gehring, Kalle

2017-10-01

The UBR-box is a 70-residue zinc finger domain present in the UBR family of E3 ubiquitin ligases that directly binds N-terminal degradation signals in substrate proteins. UBR6, also called FBXO11, is an UBR-box containing E3 ubiquitin ligase that does not bind N-terminal signals. Here, we present the crystal structure of the UBR-box domain from human UBR6. The dimeric crystal structure reveals a unique form of domain swapping mediated by zinc coordination, where three independent protein chains come together to regenerate the topology of the monomeric UBR-box fold. Analysis of the structure suggests that the absence of N-terminal residue binding arises from the lack of an amino acid binding pocket. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Synthesis and Crystal Structure of Dibromido{2-[(4-tert-butylmethylphenyl) iminomethyl]pyridine-κ2 N, N'}Zinc

NASA Astrophysics Data System (ADS)

Khalaj, M.; Ghazanfarpour-Darjani, M.; Seftejani, F. B.; Lalegani, A.

2017-12-01

The title compound [Zn( dip)Br2] was synthesized using the Schiff base bidentate ligand (E)-4- tert-butyl- N-(pyridine-2-ylmethylene)benzeneamine ( dip) and zinc(II) bromide salts. It has been characterized by elemental analysis, X-ray diffraction, and optical spectroscopy. The X-ray diffraction analysis demonstrates that in this structure, the zinc(II) ion is located on an inversion center and exhibits a ZnN2Br2 tetrahedral geometry. In this structure the dip ligand is coordinated with zinc(II) ion in a cyclic-bidentate fashion forming a five-membered metallocyclic ring. The compound crystallizes in the monoclinic sp. gr. P21/ m with a = 9.2700(13) Å, b = 7.6128(11) Å, c = 12.3880(17) Å, and β = 97.021(3)°.

Mechanical, Thermodynamic and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals.

PubMed

Qin, Hongbo; Luan, Xinghe; Feng, Chuang; Yang, Daoguo; Zhang, Guoqi

2017-12-12

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson's ratios of the two GaN polycrystals were calculated using Voigt and Hill approximations, and the results show wurtzite GaN has larger shear and elastic moduli and exhibits more obvious brittleness. Moreover, both wurtzite and zinc-blende GaN monocrystals present obvious mechanical anisotropic behavior. For wurtzite GaN monocrystal, the maximum and minimum elastic moduli are located at orientations [001] and <111>, respectively, while they are in the orientations <111> and <100> for zinc-blende GaN monocrystal, respectively. Compared to the elastic modulus, the shear moduli of the two GaN monocrystals have completely opposite direction dependences. However, different from elastic and shear moduli, the bulk moduli of the two monocrystals are nearly isotropic, especially for the zinc-blende GaN. Besides, in the wurtzite GaN, Poisson's ratios at the planes containing [001] axis are anisotropic, and the maximum value is 0.31 which is located at the directions vertical to [001] axis. For zinc-blende GaN, Poisson's ratios at planes (100) and (111) are isotropic, while the Poisson's ratio at plane (110) exhibits dramatically anisotropic phenomenon. Additionally, the calculated Debye temperatures of wurtzite and zinc-blende GaN are 641.8 and 620.2 K, respectively. At 300 K, the calculated heat capacities of wurtzite and zinc-blende are 33.6 and 33.5 J mol -1 K -1 , respectively. Finally, the band gap is located at the G point for the two crystals, and the band gaps of wurtzite and zinc-blende GaN are 3.62 eV and 3.06 eV, respectively. At the G point, the lowest energy of conduction band in the wurtzite GaN is larger, resulting in a wider band gap. Densities of states in the orbital hybridization between Ga and N atoms of wurtzite GaN are much higher, indicating more electrons participate in forming Ga-N ionic bonds in the wurtzite GaN.

Mechanical, Thermodynamic and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

PubMed Central

Luan, Xinghe; Feng, Chuang; Yang, Daoguo; Zhang, Guoqi

2017-01-01

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson’s ratios of the two GaN polycrystals were calculated using Voigt and Hill approximations, and the results show wurtzite GaN has larger shear and elastic moduli and exhibits more obvious brittleness. Moreover, both wurtzite and zinc-blende GaN monocrystals present obvious mechanical anisotropic behavior. For wurtzite GaN monocrystal, the maximum and minimum elastic moduli are located at orientations [001] and <111>, respectively, while they are in the orientations <111> and <100> for zinc-blende GaN monocrystal, respectively. Compared to the elastic modulus, the shear moduli of the two GaN monocrystals have completely opposite direction dependences. However, different from elastic and shear moduli, the bulk moduli of the two monocrystals are nearly isotropic, especially for the zinc-blende GaN. Besides, in the wurtzite GaN, Poisson’s ratios at the planes containing [001] axis are anisotropic, and the maximum value is 0.31 which is located at the directions vertical to [001] axis. For zinc-blende GaN, Poisson’s ratios at planes (100) and (111) are isotropic, while the Poisson’s ratio at plane (110) exhibits dramatically anisotropic phenomenon. Additionally, the calculated Debye temperatures of wurtzite and zinc-blende GaN are 641.8 and 620.2 K, respectively. At 300 K, the calculated heat capacities of wurtzite and zinc-blende are 33.6 and 33.5 J mol−1 K−1, respectively. Finally, the band gap is located at the G point for the two crystals, and the band gaps of wurtzite and zinc-blende GaN are 3.62 eV and 3.06 eV, respectively. At the G point, the lowest energy of conduction band in the wurtzite GaN is larger, resulting in a wider band gap. Densities of states in the orbital hybridization between Ga and N atoms of wurtzite GaN are much higher, indicating more electrons participate in forming Ga-N ionic bonds in the wurtzite GaN. PMID:29231902

Gallium diffusion in zinc oxide via the paired dopant-vacancy mechanism

NASA Astrophysics Data System (ADS)

Sky, T. N.; Johansen, K. M.; Riise, H. N.; Svensson, B. G.; Vines, L.

2018-02-01

Isochronal and isothermal diffusion experiments of gallium (Ga) in zinc oxide (ZnO) have been performed in the temperature range of 900-1050 °C. The samples used consisted of a sputter-deposited and highly Ga-doped ZnO film at the surface of a single-crystal bulk material. We use a novel reaction diffusion (RD) approach to demonstrate that the diffusion behavior of Ga in ZnO is consistent with zinc vacancy (VZn) mediation via the formation and dissociation of GaZnVZn complexes. In the RD modeling, experimental diffusion data are fitted utilizing recent density-functional-theory estimates of the VZn formation energy and the binding energy of GaZnVZn. From the RD modeling, a migration energy of 2.3 eV is deduced for GaZnVZn, and a total/effective activation energy of 3.0 eV is obtained for the Ga diffusion. Furthermore, and for comparison, employing the so-called Fair model, a total/effective activation energy of 2.7 eV is obtained for the Ga diffusion, reasonably close to the total value extracted from the RD-modeling.

Epitaxial lift-off of electrodeposited single-crystal gold foils for flexible electronics

NASA Astrophysics Data System (ADS)

Mahenderkar, Naveen K.; Chen, Qingzhi; Liu, Ying-Chau; Duchild, Alexander R.; Hofheins, Seth; Chason, Eric; Switzer, Jay A.

2017-03-01

We introduce a simple and inexpensive procedure for epitaxial lift-off of wafer-size flexible and transparent foils of single-crystal gold using silicon as a template. Lateral electrochemical undergrowth of a sacrificial SiOx layer was achieved by photoelectrochemically oxidizing silicon under light irradiation. A 28-nanometer-thick gold foil with a sheet resistance of 7 ohms per square showed only a 4% increase in resistance after 4000 bending cycles. A flexible organic light-emitting diode based on tris(bipyridyl)ruthenium(II) that was spin-coated on a foil exploited the transmittance and flexibility of the gold foil. Cuprous oxide as an inorganic semiconductor that was epitaxially electrodeposited onto the gold foils exhibited a diode quality factor n of 1.6 (where n = 1.0 for an ideal diode), compared with a value of 3.1 for a polycrystalline deposit. Zinc oxide nanowires electrodeposited epitaxially on a gold foil also showed flexibility, with the nanowires intact up to 500 bending cycles.

Zinc oxyfluoride transparent conductor

DOEpatents

Gordon, Roy G.

1991-02-05

Transparent, electrically conductive and infrared-reflective films of zinc oxyfluoride are produced by chemical vapor deposition from vapor mixtures of zinc, oxygen and fluorine-containing compounds. The substitution of fluorine for some of the oxygen in zinc oxide results in dramatic increases in the electrical conductivity. For example, diethyl zinc, ethyl alcohol and hexafluoropropene vapors are reacted over a glass surface at 400.degree. C. to form a visibly transparent, electrically conductive, infrared reflective and ultraviolet absorptive film of zinc oxyfluoride. Such films are useful in liquid crystal display devices, solar cells, electrochromic absorbers and reflectors, energy-conserving heat mirrors, and antistatic coatings.

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

Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng

This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination. A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported.more » The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collection times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.« less

Learning from oligosaccharide soaks of crystals of an AA13 lytic polysaccharide monooxygenase: crystal packing, ligand binding and active-site disorder.

PubMed

Frandsen, Kristian E H; Poulsen, Jens Christian Navarro; Tovborg, Morten; Johansen, Katja S; Lo Leggio, Leila

2017-01-01

Lytic polysaccharide monooxygenases (LPMOs) are a class of copper-dependent enzymes discovered within the last ten years. They oxidatively cleave polysaccharides (chitin, lignocellulose, hemicellulose and starch-derived), presumably making recalcitrant substrates accessible to glycoside hydrolases. Recently, the first crystal structure of an LPMO-substrate complex was reported, giving insights into the interaction of LPMOs with β-linked substrates (Frandsen et al., 2016). The LPMOs acting on α-linked glycosidic bonds (family AA13) display binding surfaces that are quite different from those of LPMOs that act on β-linked glycosidic bonds (families AA9-AA11), as revealed from the first determined structure (Lo Leggio et al., 2015), and thus presumably the AA13s interact with their substrate in a distinct fashion. Here, several new structures of the same AA13 enzyme, Aspergillus oryzae AA13, are presented. Crystals obtained in the presence of high zinc-ion concentrations were used, as they can be obtained more reproducibly than those used to refine the deposited copper-containing structure. One structure with an ordered zinc-bound active site was solved at 1.65 Å resolution, and three structures from crystals soaked with maltooligosaccharides in solutions devoid of zinc ions were solved at resolutions of up to 1.10 Å. Despite similar unit-cell parameters, small rearrangements in the crystal packing occur when the crystals are depleted of zinc ions, resulting in a more occluded substrate-binding surface. In two of the three structures maltooligosaccharide ligands are bound, but not at the active site. Two of the structures presented show a His-ligand conformation that is incompatible with metal-ion binding. In one of these structures this conformation is the principal one (80% occupancy), giving a rare atomic resolution view of a substantially misfolded enzyme that is presumably rendered inactive.

Double layer effects on metal nucleation in deep eutectic solvents.

PubMed

Abbott, Andrew P; Barron, John C; Frisch, Gero; Gurman, Stephen; Ryder, Karl S; Fernando Silva, A

2011-06-07

The electrodeposition of zinc has been studied in two deep eutectic solvents. Unlike the metals studied to date in these liquids, zinc electrodeposition is not mass transport limited and the morphology of the deposit differs in the two liquids. This study shows that changing the concentration of solute affects the physical properties of the liquid to different extents although this is found to not effect the morphology of the metal deposited. EXAFS was used to show that the speciation of zinc was the same in both liquids. Double layer capacitance studies showed differences between the two liquids and these are proposed to be due to the adsorption of a species on the electrode which is thought to be chloride. The differences in zinc morphology is attributed to blocking of certain crystal faces leading to deposition of small platelet shaped crystals in the glycol based liquid.

Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Peng, Cheng-Xiao; Wang, Ke-Fan; Zhang, Yang; Guo, Feng-Li; Weng, Hui-Min; Ye, Bang-Jiao

2009-05-01

This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening (CDB) spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 °C annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600 °C annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies.

Synthesis, Dielectric, Electrical and Optical characterization of ZnO synthesized by chemical route using polymer precursors

NASA Astrophysics Data System (ADS)

Mishra, Raman; Bajpai, P. K.

2011-11-01

Nano-size ZnO (particle size 7.8 nm) have been prepared from a versatile, efficient and technically simple polymer matrix based precursor solution. The precursor solution constituted of zinc nitrates with polymer PVA in presence of mono-/disaccharides. Annealing the precursor mass at 900 °C single phase zinc oxide nano-particles are obtained. X-ray diffraction analysis confirms hexagonal crystal structure with lattice parameter a = b = 3.261 A0, c = 5.220 A0. The estimated average particle size obtained from XRD data is ≈7.8 nm. The impedance analysis reveals that the grain resistance decreases with increase in temperature as expected for a semi-conducting material. The relaxation is polydispersive and conduction is mainly through grains. Optical properties and AC/DC conduction activation energies are estimated from Arrhenius plots and conduction mechanism is discussed.

Soviet Research in Production and Physical Metallurgy of Pure Metals

DTIC Science & Technology

1964-01-10

theeby the level of internal friction. Conclusions 1. A methodology was developed for growing nP27bdemn slag crystals from the gaseous phae using the...case of zinc and cadmium the base may be situated perpendicularly to the axis of the specimen, i.e., parallel to the crystallization front. The same...separately, the latter being soldered to the ring with copper- zinc solder. With the modulator in a position as shown in Figure 2, the geometrical center

Crystal structure of papaya glutaminyl cyclase, an archetype for plant and bacterial glutaminyl cyclases.

PubMed

Wintjens, René; Belrhali, Hassan; Clantin, Bernard; Azarkan, Mohamed; Bompard, Coralie; Baeyens-Volant, Danielle; Looze, Yvan; Villeret, Vincent

2006-03-24

Glutaminyl cyclases (QCs) (EC 2.3.2.5) catalyze the intramolecular cyclization of protein N-terminal glutamine residues into pyroglutamic acid with the concomitant liberation of ammonia. QCs may be classified in two groups containing, respectively, the mammalian enzymes, and the enzymes from plants, bacteria, and parasites. The crystal structure of the QC from the latex of Carica papaya (PQC) has been determined at 1.7A resolution. The structure was solved by the single wavelength anomalous diffraction technique using sulfur and zinc as anomalous scatterers. The enzyme folds into a five-bladed beta-propeller, with two additional alpha-helices and one beta hairpin. The propeller closure is achieved via an original molecular velcro, which links the last two blades into a large eight stranded beta-sheet. The zinc ion present in the PQC is bound via an octahedral coordination into an elongated cavity located along the pseudo 5-fold axis of the beta-propeller fold. This zinc ion presumably plays a structural role and may contribute to the exceptional stability of PQC, along with an extended hydrophobic packing, the absence of long loops, the three-joint molecular velcro and the overall folding itself. Multiple sequence alignments combined with structural analyses have allowed us to tentatively locate the active site, which is filled in the crystal structure either by a Tris molecule or an acetate ion. These analyses are further supported by the experimental evidence that Tris is a competitive inhibitor of PQC. The active site is located at the C-terminal entrance of the PQC central tunnel. W83, W110, W169, Q24, E69, N155, K225, F22 and F67 are highly conserved residues in the C-terminal entrance, and their putative role in catalysis is discussed. The PQC structure is representative of the plants, bacterial and parasite enzymes and contrasts with that of mammalian enzymes, that may possibly share a conserved scaffold of the bacterial aminopeptidase.

Phenoxo bridged dinuclear Zn(II) Schiff base complex as new precursor for preparation zinc oxide nanoparticles: Synthesis, characterization, crystal structures and photoluminescence studies

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

Saeednia, S., E-mail: sami_saeednia@yahoo.com; Iranmanesh, P.; Ardakani, M. Hatefi

Highlights: • A novel nano-scale Zn(II) complex was synthesized by solvothermal method. • Chemical structure of the nanostructures was characterized as well as bulk complex. • The photoluminescence property of the complex was investigated at room temperature. • The thermogravimetry and differential thermal analysis were carried out. • Thermal decomposition of the nanostructures was prepared zinc oxide nanoparticles. - Abstract: Nanoparticles of a novel Zn(II) Schiff base complex, [Zn(HL)NO{sub 3}]{sub 2} (1), (H{sub 2}L = 2-[(2-hydroxy-propylimino) methyl] phenol), was synthesized by using solvothermal method. Shape, morphology and chemical structure of the synthesized nanoparticles were characterized by scanning electron microscopy (SEM),more » X-ray powder diffraction (XRD), Fourier Transform Infrared Spectoscopy (FT-IR) and UV–vis spectroscopy. Structural determination of compound 1 was determined by single-crystal X-ray diffraction. The results were revealed that the zinc complex is a centrosymmetric dimer in which deprotonated phenolates bridge the two five-coordinate metal atoms and link the two halves of the dimer. The thermal stability of compound 1 was analyzed by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). The effect of the initial substrates concentration and reaction time on size and morphology of compound 1 nanostructure was investigated as well. Furthermore, the luminescent properties of the complex 1 were examined. ZnO nanoparticles with diameter between 15 and 20 nm were simply synthesized by solid-state transformation of compound 1 at 700 °C.« less

Synthesis of photochromic nanoparticles and determination of the mechanism of photochromism

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

Inoue, Shuhei, E-mail: shu18@hiroshima-u.ac.jp; Matsumura, Yukihiko; Kawamoto, Takahiro

2016-05-15

Photochromic nanoparticles of zinc-silicon oxide were synthesized using plasma enhanced chemical vapor deposition. These particles turned black upon irradiating with ultraviolet light. We investigated this phenomenon using density functional theory calculations. Silicon inclusions create trap levels and oxygen defects that reduce the ionization potential of ZnO. This forms a quantum potential between ZnO and zinc-silicon oxide, and the excited electron is stable. Because oxygen defects also increase the bond overlap population between the zinc atoms in a ZnO crystal, they introduce further defects and help in the formation of quantum potentials. Growth of a perfect crystal of ZnO prevents themore » formation of oxygen defects, which is not desirable for photochromism.« less

Heat-transport mechanisms in molecular building blocks of inorganic/organic hybrid superlattices

NASA Astrophysics Data System (ADS)

Giri, Ashutosh; Niemelä, Janne-Petteri; Tynell, Tommi; Gaskins, John T.; Donovan, Brian F.; Karppinen, Maarit; Hopkins, Patrick E.

2016-03-01

Nanomaterial interfaces and concomitant thermal resistances are generally considered as atomic-scale planes that scatter the fundamental energy carriers. Given that the nanoscale structural and chemical properties of solid interfaces can strongly influence this thermal boundary conductance, the ballistic and diffusive nature of phonon transport along with the corresponding phonon wavelengths can affect how energy is scattered and transmitted across an interfacial region between two materials. In hybrid composites composed of atomic layer building blocks of inorganic and organic constituents, the varying interaction between the phononic spectrum in the inorganic crystals and vibronic modes in the molecular films can provide a new avenue to manipulate the energy exchange between the fundamental vibrational energy carriers across interfaces. Here, we systematically study the heat transfer mechanisms in hybrid superlattices of atomic- and molecular-layer-grown zinc oxide and hydroquinone with varying thicknesses of the inorganic and organic layers in the superlattices. We demonstrate ballistic energy transfer of phonons in the zinc oxide that is limited by scattering at the zinc oxide/hydroquinone interface for superlattices with a single monolayer of hydroquinone separating the thicker inorganic layers. The concomitant thermal boundary conductance across the zinc oxide interfacial region approaches the maximal thermal boundary conductance of a zinc oxide phonon flux, indicative of the contribution of long wavelength vibrations across the aromatic molecular monolayers in transmitting energy across the interface. This transmission of energy across the molecular interface decreases considerably as the thickness of the organic layers are increased.

Metal-induced crystallization of amorphous zinc tin oxide semiconductors for high mobility thin-film transistors

NASA Astrophysics Data System (ADS)

Hwang, Ah Young; Kim, Sang Tae; Ji, Hyuk; Shin, Yeonwoo; Jeong, Jae Kyeong

2016-04-01

Transition tantalum induced crystallization of amorphous zinc tin oxide (a-ZTO) was observed at low temperature annealing of 300 °C. Thin-film transistors (TFTs) with an a-ZTO channel layer exhibited a reasonable field-effect mobility of 12.4 cm2/V s, subthreshold swing (SS) of 0.39 V/decade, threshold voltage (VTH) of 1.5 V, and ION/OFF ratio of ˜107. A significant improvement in the field-effect mobility (up to ˜33.5 cm2/V s) was achieved for crystallized ZTO TFTs: this improvement was accomplished without compromising the SS, VTH, or ION/OFF ratio due to the presence of a highly ordered microstructure.

Direction-specific interaction forces underlying zinc oxide crystal growth by oriented attachment

DOE PAGES

Zhang, X.; Shen, Z.; Liu, J.; ...

2017-10-10

Here, crystallization by particle attachment is impacting our understanding of natural mineralization processes and holds promise for novel materials design. When particles assemble in crystallographic registry, expulsion of the intervening solvent and particle coalescence is enabled by near-perfect co-alignment via interparticle forces that remain poorly quantified. Here we report measurement and simulation of these nanoscale aligning forces for the ZnO(0001)-ZnO(000¯1) system in aqueous solution. Dynamic force spectroscopy using nanoengineered single crystal probes reveals an attractive force with 60o rotational periodicity. Calculated distance and orientation-dependent potentials of mean force show several attractive free energy wells distinguished by numbers of intervening watermore » layers, which reach a minimum when aligned. The calculated activation energy to separate the attractively bound solvated interfaces perfectly reproduces the measured 60o periodicity, revealing the key role of intervening water structuring as a basis to generate the interparticle torque that completes alignment and enables coalescence.« less

Direction-specific interaction forces underlying zinc oxide crystal growth by oriented attachment

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

Zhang, X.; Shen, Z.; Liu, J.

Here, crystallization by particle attachment is impacting our understanding of natural mineralization processes and holds promise for novel materials design. When particles assemble in crystallographic registry, expulsion of the intervening solvent and particle coalescence is enabled by near-perfect co-alignment via interparticle forces that remain poorly quantified. Here we report measurement and simulation of these nanoscale aligning forces for the ZnO(0001)-ZnO(000¯1) system in aqueous solution. Dynamic force spectroscopy using nanoengineered single crystal probes reveals an attractive force with 60o rotational periodicity. Calculated distance and orientation-dependent potentials of mean force show several attractive free energy wells distinguished by numbers of intervening watermore » layers, which reach a minimum when aligned. The calculated activation energy to separate the attractively bound solvated interfaces perfectly reproduces the measured 60o periodicity, revealing the key role of intervening water structuring as a basis to generate the interparticle torque that completes alignment and enables coalescence.« less

The preparation and cathodoluminescence of ZnS nanowires grown by chemical vapor deposition

NASA Astrophysics Data System (ADS)

Huang, Meng-Wen; Cheng, Yin-Wei; Pan, Ko-Ying; Chang, Chen-Chuan; Shieu, F. S.; Shih, Han C.

2012-11-01

Single crystal ZnS nanowires were successfully synthesized in large quantities on Si (1 0 0) substrates by simple thermal chemical vapor deposition without using any catalyst. The morphology, composition, and crystal structure were characterized by field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), energy-dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and cathodoluminescence (CL) spectroscopy. SEM observations show that the nanowires have diameters about 20-50 nm and lengths up to several tens of micrometers. XRD and TEM results confirmed that the nanowires exhibited both wurtzite and zinc blende structures with growth directions aligned along [0 0 0 2] and [1 1 1], respectively. The CL spectrum revealed emission bands in the UV and blue regions. The blue emissions at 449 and ˜581 nm were attributed to surface states and impurity-related defects of the nanowires, respectively. The perfect crystal structure of the nanowires indicates their potential applications in nanotechnology and in the fabrication of nanodevices.

Copper(II) and zinc(II) as metal-carboxylate coordination complexes based on (1-methyl-1H-benzo[d]imidazol-2-yl) methanol derivative: Synthesis, crystal structure, spectroscopy, DFT calculations and antioxidant activity

NASA Astrophysics Data System (ADS)

Benhassine, Anfel; Boulebd, Houssem; Anak, Barkahem; Bouraiou, Abdelmalek; Bouacida, Sofiane; Bencharif, Mustapha; Belfaitah, Ali

2018-05-01

This work presents a combined experimental and theoretical study of two new metal-carboxylate coordination compounds. These complexes were prepared from (1-methyl-1H-benzimidazol-2-yl)methanol under mild conditions. The structures of the prepared compounds were characterized by single-crystal X-ray analysis, FTIR and UV-Vis spectroscopy. In the Cupper complex, the Cu(II) ion is coordinated by two ligands, which act as bidentate chelator through the non-substituted N and O atoms, and two carboxylicg oxygen atoms, displaying a hexa-coordinated compound in a distorted octahedral geometry, while in the Zinc complex the ligand is ligated to the Zn(II) ion in monodentate fashion through the N atom, and the metal ion is also bonded to carboxylic oxygen atoms. The tetra-coordinated compound displays a distorted tetrahedral shape. The density functional theory calculations are carried out for the determination of the optimized structures. The electronic transitions and fundamental vibrational wave numbers are calculated and are in good agreement with experimental. In addition, the ligand and its Cu(II) and Zn(II) complexes were screened and evaluated for their potential as DPPH radical scavenger.

Structural diversity of benzil bis(benzoylhydrazone): Mononuclear, binuclear and trinuclear complexes.

PubMed

López-Torres, Elena; Mendiola, M Antonia

2009-10-07

The coordination behaviour of the Schiff-base, benzil bis(benzoylhydrazone), LH(2) towards divalent nickel, lead, cadmium, zinc and copper ions has been investigated. The complexes have been fully characterized by techniques including (113)Cd and (207)Pb NMR, as well as (13)C and (113)Cd CP/MAS NMR and by single crystal X-ray diffraction. All the complexes have the general formula [ML](n) (n = 1-3 depending on the metal ion), with the ligand doubly deprotonated. The nickel complex [NiL] is a monomeric compound, the lead complex [PbL](2) shows a binuclear structure, whereas zinc [ZnL](3) and copper [CuL](3) complexes are trinuclear helicates. The cadmium complex seems to be a dimer with a structure similar to that of . In the nickel and lead derivatives, the ligand behaves as a tetradentate N(2)O(2) chelate and in complex also as a bridge through one of the O atoms. In the crystal structures of Zn and Cu complexes [ML](3) each metal is in a pentadentate N(3)O(2) environment formed by two different ligands, one tridentate chelate and the other bidentate chelate, giving rise to trinuclear helicates. These results point out the versatility of benzil bis(benzoylhydrazone) on its coordination.

Zinc and volatile element loss during planetary magma ocean phases

NASA Astrophysics Data System (ADS)

Dhaliwal, Jasmeet K.; Day, James M. D.; Moynier, Frédéric

2016-10-01

Zinc is a moderately volatile element and a key tracer of volatile depletion on planetary bodies due to lack of significant isotopic fractionation under high-temperature processes. Terrestrial basalts have δ66Zn values similar to some chondrites (+ 0.15 to 0.3‰ where [{66Zn/64Znsample/66Zn/64ZnJMC-Lyon-1} × 1000]) and elevated Zn concentrations (100 ppm). Lunar mare basalts yield a mean δ66Zn value of +1.4 ± 0.5‰ and have low Zn concentrations (~2 ppm). Late-stage lunar magmatic products, such as ferroan anorthosite, Mg-suite and Alkali suite rocks exhibit heavier δ66Zn values (+3 to +6‰). The heavy δ66Zn lunar signature is thought to reflect evaporative loss and fractionation of zinc, either during a giant impact or in a magma ocean phase.We explore conditions of volatile element loss within a lunar magma ocean (LMO) using models of Zn isotopic fractionation that are widely applicable to planetary magma oceans. For the Moon, our objective was to identify conditions that would yield a δ66Zn signature of ~ +1.4‰ within the mantle, assuming a terrestrial mantle zinc starting composition.We examine two cases of zinc evaporative fractionation: (1) lunar surface zinc fractionation that was completed prior to LMO crystallization and (2) lunar surface zinc fractionation that was concurrent with LMO crystallization. The first case resulted in a homogeneous lunar mantle and the second case yielded a stratified lunar mantle, with the greatest zinc isotopic enrichment in late-stage crystallization products. This latter case reproduces the distribution of zinc isotope compositions in lunar materials quite well.We find that hydrodynamic escape was not a dominant process in losing Zn, but that erosion of a nascent lunar atmosphere, or separation of condensates into a proto-lunar crust are possible. While lunar volatile depletion is still possible as a consequence of the giant impact, this process cannot reproduce the variable δ66Zn found in the Moon. Outgassing during magma ocean phases would have led to volatile-depleted planetesimal feed-stocks that would have profoundly affected the ultimate volatile inventories of larger planetary bodies.

Seebeck Coefficient Measurements on Micron-Size Single-Crystal Zinc Germanium Nitride Rods

NASA Astrophysics Data System (ADS)

Dyck, J. S.; Colvin, J. R.; Quayle, P. C.; Peshek, T. J.; Kash, K.

2016-06-01

II-IV-nitride compounds are tetrahedrally bonded, heterovalent ternary semiconductors that have recently garnered attention for their potential technological applications. These materials are derived from the parent III-nitride compounds; ZnGeN2 is the II-IV-nitride analogue to the III-nitride GaN. Very little is known about the transport properties of ZnGeN2. In this work, we present Seebeck coefficient ( S) data on 3-micron-diameter, 70-micron-long, single-crystal ZnGeN2 rods, employing a novel measurement approach. The measurements of S show that the majority free carriers are electrons, and imply that the carrier gas is degenerate. Within a single-band model for the conduction band, a carrier concentration of order 1019 cm-3 was estimated for a measured S = -90 μV/K. Together with electrical transport measurements, a lower limit for the electron mobility is estimated to be ˜20 cm2/V-s. A discussion of this material as a thermoelectric is presented. The background level of free electrons in this unintentionally doped ZnGeN2 is very near the predicted optimum value for maximum thermoelectric performance.

The Mobility Enhancement of Indium Gallium Zinc Oxide Transistors via Low-temperature Crystallization using a Tantalum Catalytic Layer.

PubMed

Shin, Yeonwoo; Kim, Sang Tae; Kim, Kuntae; Kim, Mi Young; Oh, Saeroonter; Jeong, Jae Kyeong

2017-09-07

High-mobility indium gallium zinc oxide (IGZO) thin-film transistors (TFTs) are achieved through low-temperature crystallization enabled via a reaction with a transition metal catalytic layer. For conventional amorphous IGZO TFTs, the active layer crystallizes at thermal annealing temperatures of 600 °C or higher, which is not suitable for displays using a glass substrate. The crystallization temperature is reduced when in contact with a Ta layer, where partial crystallization at the IGZO back-channel occurs with annealing at 300 °C, while complete crystallization of the active layer occurs at 400 °C. The field-effect mobility is significantly boosted to 54.0 cm 2 /V·s for the IGZO device with a metal-induced polycrystalline channel formed at 300 °C compared to 18.1 cm 2 /V·s for an amorphous IGZO TFT without a catalytic layer. This work proposes a facile and effective route to enhance device performance by crystallizing the IGZO layer with standard annealing temperatures, without the introduction of expensive laser irradiation processes.

Insight into inhibition of the human amyloid beta protein precursor (APP: PDB ID ) using (E)-N-(pyridin-2-ylmethylene)arylamine (LR) models: structure elucidation of a family of ZnX2-LR complexes.

PubMed

Basu Baul, Tushar S; Kundu, Sajal; Singh, Palwinder; Shaveta; Guedes da Silva, M Fátima C

2015-02-07

The amyloid beta precursor protein (APP) and its neurotoxic cleavage product amyloid beta (Aβ) are a cause of Alzheimer's disease and appear essential for neuronal development and cell homeostasis. Proteolytic processing of APP is influenced by metal ions and protein ligands, however the structural and functional mechanism of APP regulation is not known so far. In this context, molecular modeling studies were performed to understand the molecular behavior of (E)-N-(pyridin-2-ylmethylene)arylamines (LR) with an E2 domain of the APP in its complex with zinc (APP; PDB ID: ). Docking results indeed confirmed that the LR interacts with Zn in the binding site of the protein between two α-helical chains. In view of these findings, LR was further investigated for complexation reactions with Zn(2+) in order to establish the structural models in solution and in the solid state. Five new Zn(2+) complexes of compositions viz. [Zn(Br)2(L2-Me)] (), [Zn(Br)2(L2-OMe)] (), [Zn(i)2(L2-OMe)] (), [Zn(NO3)2(L2-OMe)(H2O)] () and [Zn(L4-Me)2(H2O)2](NO3)2 () were synthesized and their structures were ascertained by microanalysis, IR and (1)H NMR spectroscopy, and single-crystal X-ray diffraction. The zinc atom in complex exhibits a distorted tetrahedral geometry while the crystal structures of complexes and show distorted square pyramidal geometries. The zinc cation in and has an octahedral coordination environment, but in the zinc coordination geometry is less distorted. The Zn(ii) cations take part in one ( and ) or two () 5-membered metallacycles imposed by the NN or NNO chelation modes of LR. The significant intermolecular ππ interactions are also discussed.

Synthesis, X-ray crystal structures and thermal analyses of some new antimicrobial zinc complexes: New configurations and nano-size structures.

PubMed

Masoudiasl, A; Montazerozohori, M; Naghiha, R; Assoud, A; McArdle, P; Safi Shalamzari, M

2016-04-01

Some new five coordinated ZnLX2 complexes, where L is N3-Schiff base ligand obtained by condensation reaction between diethylenetriamine and (E)-3-(2-nitrophenyl)acrylaldehyde and X (Cl(-), Br(-), I(-), N3(-) and NCS(-)), were synthesized and characterized by FT-IR, (1)H and (13)CNMR, UV-visible, ESI-mass spectra and molar conductivity measurements. The structures of zinc iodide and thiocyanate complexes were determined by X-ray crystallographic analysis. The X-ray results showed that the Zn (II) center in these complexes is five-coordinated in a distorted trigonal-bipyramidal configuration. Zinc iodide and thiocyanate complexes crystallize in the monoclinic and triclinic systems with space groups of C2/c and P1- with eight and two molecules per unit cell respectively. The crystal packing of the complexes consists of intermolecular interactions such as C-H(…)O and C-H(…)I, C-H(···)S, N(…)O, together with π-π stacking and some other unexpected interactions. The mentioned interactions cause three-dimensional supramolecular structure in the solid state. Zinc complexes were also prepared in nano-structure by sonochemical method confirmed by XRD, SEM and TEM analyses. Moreover, ZnO nanoparticles were synthesized by direct thermolysis of zinc iodide complex. Furthermore, antimicrobial and thermal properties of the compounds were completely investigated. Copyright © 2016 Elsevier B.V. All rights reserved.

Coherent X-ray diffraction imaging of zinc oxide crystals

NASA Astrophysics Data System (ADS)

Leake, S. J.

Zinc Oxide (ZnO) exhibits a plethora of physical properties potentially advantageous in many roles and is why it one of the most studied semiconductor compounds. When doped or in its intrinsic state ZnO demonstrates a multitude of electronic, optical and magnetic properties in a large variety of manufacturable morphologies. Thus it is inherently important to understand why these properties arise and the impact potentially invasive sample preparation methods have for both the function and durability of the material and its devices. Coherent X-ray Diffraction Imaging (CXDI) is a recently established non-destructive technique which can probe the whole three dimensional structure of small crystalline materials and has the potential for sub angstrom strain resolution. The iterative methods employed to overcome the `phase problem' are described fully. CXDI studies of wurtzite ZnO crystals in the rod morphology with high aspect ratio are presented. ZnO rods synthesised via Chemical Vapour Transport Deposition were studied in post growth state and during in-situ modification via metal evaporation processing and annealing. Small variations in post growth state were observed, the physical origin of which remains unidentified. The doping of a ZnO crystal with Iron, Nickel and Cobalt by thermal evaporation and subsequent annealing was studied. The evolution of diffusing ions into the crystal lattice from was not observed, decomposition was found to be the dominant process. Improvements in experimental technique allowed multiple Bragg reflections from a single ZnO crystal to be measured for the first time. Large aspect ratio ZnO rods were used to probe the coherence properties of the incident beam. The longitudinal coherence function of the illuminating radiation was mapped using the visibility of the interference pattern at each bragg reflection and an accurate estimate of the longitudinal coherence length obtained, xi(L) = 0.66pm 0.02 mu m. The consequences for data analysis are discussed. The combination of multiple Bragg reflections to realise three dimensional displacement fields was also approached.

Uncooled pulsed zinc oxide semiconductor laser

NASA Astrophysics Data System (ADS)

Bogdankevich, O. V.; Darznek, S. A.; Zverev, M. M.; Kostin, N. N.; Krasavina, E. M.

1985-02-01

An optimized ZnO laser which operates at ambient temperature without cooling is reported, along with extension of the design to form a multielement high-power laser. ZnO single crystal plane-parallel wafers 0.22 mm thick, covered with total and semi-transparent coatings, were exposed to a 200 keV electron beam with a 10 nsec pulse and a current density up to 1 kA/sq cm. No damage was observed in the crystals at saturation. A 7 percent maximum efficiency at a reflection coefficient (RC) of 0.4 was associated with a maximum output of 25 kW and a light power density of 3 MW/sq cm. Cementing a ZnO wafer to a sapphire substrate, applying the same type of coatings and working with a RC of 0.6 yielded a maximum power of 300 kW/sq cm.

Probing the Relative Photoinjection Yields of Monomer and Aggregated Dyes into ZnO Crystals.

PubMed

King, Laurie A; Parkinson, B A

2017-01-17

Cyanine dyes, often used in dye-sensitized solar cells (DSSCs), form a range of molecular species from monomers to large H and J aggregates in both solution and when adsorbed at a photoelectrode surface. To determine the relative capability of the different dye species to inject photoexcited electrons into a wideband gap oxide semiconductor, sensitization at a single-crystal zinc oxide surface was studied by simultaneous attenuated reflection (ATR) ultraviolet-visible (UV-vis) absorption and photocurrent spectroscopy measurements. ATR measurements enable identification of the dye species populating the surface with simultaneous photocurrent spectroscopy to identify the contribution of the various dye forms to photocurrent signal. We study the dye 2,2'-carboxymethylthiodicarbocyanine bromide that is particularly prone to aggregation both in solution and at the surface of sensitized oxide semiconductors.

Synthesis of zinc ultrafine powders via the Guen–Miller flow-levitation method

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

Jigatch, A. N., E-mail: jan@chph.ras.ru; Leipunskii, I. O.; Kuskov, M. L.

2015-12-15

Zinc ultrafine powders (UFPs) with the average particle size of 0.175 to 1.24 μm are synthesized via the flow-levitation method. The peculiarities of the formation of zinc UFPs are considered with respect to the carrier gas properties (heat capacity, thermal conductivity, and diffusion coefficient), as well as the gas flow parameters (pressure and flow rate). The obtained zinc particles are studied via scanning electron microscopy and X-ray diffraction. The factors determining the crystal structure of zinc particles and their size distribution are discussed as well. The data on oxidation of zinc stored in unsealed containers under normal conditions are alsomore » presented.« less

Two zinc(II) coordination complexes based on an asymmetric multidentate ligand: syntheses, structures, selective fluorescence sensing of iron(III) ions and thermal analyses.

PubMed

Liu, Yaru; Liu, Lan; Zhang, Xiao; Liang, Guorui; Gong, Xuebing

2018-01-01

The rational selection of ligands is vitally important in the construction of coordination complexes. Two novel Zn II complexes, namely bis(acetato-κO)bis[1-(1H-benzotriazol-1-ylmethyl)-2-propyl-1H-imidazole-κN 3 ]zinc(II) monohydrate, [Zn(C 13 H 15 N 5 ) 2 (C 2 H 3 O 2 ) 2 ]·H 2 O, (1), and bis(azido-κN 1 )bis[1-(1H-benzotriazol-1-ylmethyl)-2-propyl-1H-imidazole-κN 3 ]zinc(II), [Zn(C 13 H 15 N 5 ) 2 (N 3 ) 2 ], (2), constructed from the asymmetric multidentate imidazole ligand, have been synthesized under mild conditions and characterized by elemental analyses, IR spectroscopy and single-crystal X-ray diffraction analysis. Both complexes exhibit a three-dimensional supramolecular network directed by different intermolecular interactions between discrete mononuclear units. The complexes were also investigated by fluorescence and thermal analyses. The experimental results show that (1) is a promising fluorescence sensor for detecting Fe 3+ ions and (2) is effective as an accelerator of the thermal decomposition of ammonium perchlorate.

Purification, crystallization and preliminary X-ray diffraction analysis of adenosine triphosphate sulfurylase (ATPS) from the sulfate-reducing bacterium Desulfovibrio desulfuricans ATCC 27774

PubMed Central

Gavel, Olga Yu.; Kladova, Anna V.; Bursakov, Sergey A.; Dias, João M.; Texeira, Susana; Shnyrov, Valery L.; Moura, José J. G.; Moura, Isabel; Romão, Maria J.; Trincão, José

2008-01-01

Native zinc/cobalt-containing ATP sulfurylase (ATPS; EC 2.7.7.4; MgATP:sulfate adenylyltransferase) from Desulfovibrio desulfuricans ATCC 27774 was purified to homogeneity and crystallized. The orthorhombic crystals diffracted to beyond 2.5 Å resolution and the X-ray data collected should allow the determination of the structure of the zinc-bound form of this ATPS. Although previous biochemical studies of this protein indicated the presence of a homotrimer in solution, a dimer was found in the asymmetric unit. Elucidation of this structure will permit a better understanding of the role of the metal in the activity and stability of this family of enzymes. PMID:18607083

Preparation and antibacterial properties of titanium-doped ZnO from different zinc salts

PubMed Central

2014-01-01

To research the relationship of micro-structures and antibacterial properties of the titanium-doped ZnO powders and probe their antibacterial mechanism, titanium-doped ZnO powders with different shapes and sizes were prepared from different zinc salts by alcohothermal method. The ZnO powders were characterized by X-ray powder diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), ultraviolet-visible spectroscopy (UV-vis), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and selected area electron diffraction (SAED), and the antibacterial activities of titanium-doped ZnO powders on Escherichia coli and Staphylococcus aureus were evaluated. Furthermore, the tested strains were characterized by SEM, and the electrical conductance variation trend of the bacterial suspension was characterized. The results indicate that the morphologies of the powders are different due to preparation from different zinc salts. The XRD results manifest that the samples synthesized from zinc acetate, zinc nitrate, and zinc chloride are zincite ZnO, and the sample synthesized from zinc sulfate is the mixture of ZnO, ZnTiO3, and ZnSO4 · 3Zn (OH)2 crystal. UV-vis spectra show that the absorption edges of the titanium-doped ZnO powders are red shifted to more than 400 nm which are prepared from zinc acetate, zinc nitrate, and zinc chloride. The antibacterial activity of titanium-doped ZnO powders synthesized from zinc chloride is optimal, and its minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) are lower than 0.25 g L−1. Likewise, when the bacteria are treated by ZnO powders synthesized from zinc chloride, the bacterial cells are damaged most seriously, and the electrical conductance increment of bacterial suspension is slightly high. It can be inferred that the antibacterial properties of the titanium-doped ZnO powders are relevant to the microstructure, particle size, and the crystal. The powders can damage the cell walls; thus, the electrolyte is leaked from cells. PMID:24572014

Concomitant polymorphism of an octahedral, homoleptic zinc(II) bis complex of an N,N,O donor hydrazone

NASA Astrophysics Data System (ADS)

Patra, Shanti G.; Shee, Nirmal K.; Mitra, Partha; Drew, Michael G. B.; Datta, Dipankar

2018-03-01

Using the 1:1 condensate of benzil and 2-hydrazinopyridine as the ligand HL (H: a dissociable proton), a new zinc(II) complex ZnL2 is synthesized. It is obtained as a mixture of three types of deep red crystals - diamond shaped (1a), rectangular (1b) and pointed tetragonal (1c) which can be separated manually. Their different crystal structures have been determined. 1a crystallizes in the space group P21/c, 1b in Pbca and 1c in P-1. The asymmetric unit of 1c contains two independent molecules labeled A and B. Thus ZnL2 can assume at least four different molecular conformations in the solid state, namely 1a, 1b, 1c-A and 1c-B. But in the DFT calculations at the B3LYP/6-311++G (2d,p) and BP86/LanL2DZ levels 1a, 1b, 1c-A and 1c-B converge to a single structure in the gas phase. The DFT structure is found to possess a C2 axis though no symmetry constraint was imposed in the calculations. Interestingly 1a, 1b, 1c-A and 1c-B yield the same NMR spectra in solution revealing a C2 axis. So it is concluded that the gas phase DFT structure is realized experimentally only in solution. Further, our DFT calculations show that the four species are distributed along a "potential energy curve" of ZnL2. Anyway, our ZnL2 presents a case of concomitant polymorphism.

Effect of abrasive grit size on wear of manganese-zinc ferrite under three-body abrasion

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1987-01-01

Wear experiments were conducted using replication electron microscopy and reflection electron diffraction to study abrasion and deformed layers produced in single-crystal Mn-Zn ferrites under three-body abrasion. The abrasion mechanism of Mn-Zn ferrite changes drastically with the size of abrasive grits. With 15-micron (1000-mesh) SiC grits, abrasion of Mn-Zn ferrite is due principally to brittle fracture; while with 4- and 2-micron (4000- and 6000-mesh) SiC grits, abrasion is due to plastic deformation and fracture. Both microcracking and plastic flow produce polycrystalline states on the wear surfaces of single-crystal Mn-Zn ferrites. Coefficient of wear, total thickness of the deformed layers, and surface roughness of the wear surfaces increase markedly with an increase in abrasive grit size. The total thicknesses of the deformed layers are 3 microns for the ferrite abraded by 15-micron SiC, 0.9 microns for the ferrite abraded by 4-micron SiC, and 0.8 microns for the ferrite abraded by 1-micron SiC.

Crystallization behavior of amorphous indium-gallium-zinc-oxide films and its effects on thin-film transistor performance

NASA Astrophysics Data System (ADS)

Suko, Ayaka; Jia, JunJun; Nakamura, Shin-ichi; Kawashima, Emi; Utsuno, Futoshi; Yano, Koki; Shigesato, Yuzo

2016-03-01

Amorphous indium-gallium-zinc oxide (a-IGZO) films were deposited by DC magnetron sputtering and post-annealed in air at 300-1000 °C for 1 h to investigate the crystallization behavior in detail. X-ray diffraction, electron beam diffraction, and high-resolution electron microscopy revealed that the IGZO films showed an amorphous structure after post-annealing at 300 °C. At 600 °C, the films started to crystallize from the surface with c-axis preferred orientation. At 700-1000 °C, the films totally crystallized into polycrystalline structures, wherein the grains showed c-axis preferred orientation close to the surface and random orientation inside the films. The current-gate voltage (Id-Vg) characteristics of the IGZO thin-film transistor (TFT) showed that the threshold voltage (Vth) and subthreshold swing decreased markedly after the post-annealing at 300 °C. The TFT using the totally crystallized films also showed the decrease in Vth, whereas the field-effect mobility decreased considerably.

Applying the X-ray diffraction analysis for estimating the height and width of nanorods in low symmetry crystal multiphase materials

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Soleimanian, Vishtasb; Dehkordi, Hamed Aleebrahim; Dastafkan, Kamran

2017-11-01

In this work the potential of Rietveld refinement procedure is used to study the shape and size of non-spherical nanocrystallites. The main advantages of this approach are that not only it can successfully extend to all nanomaterials with different crystal symmetries but also it can evaluate the various phases of multiple materials comparing to electron microscopy methods. Therefore, between seven crystal systems, the formulation of monoclinic and hexagonal crystals is developed. This procedure is applied for the mixture of sodium carbonate and zinc oxide nanocrystallites at different fractions of doped gadolinium oxide. It is found that the crystallites of sodium carbonate and zinc oxide have the rod and ellipsoidal shapes, respectively. The microstructure results are compared with the results of scanning electron microscopy imaging. Good agreement is achieved between the results of scanning electron microscopy and Rietveld methods.

Refined structures of three crystal forms of toxic shock syndrome toxin-1 and of a tetramutant with reduced activity.

PubMed Central

Prasad, G. S.; Radhakrishnan, R.; Mitchell, D. T.; Earhart, C. A.; Dinges, M. M.; Cook, W. J.; Schlievert, P. M.; Ohlendorf, D. H.

1997-01-01

The structure of toxic shock syndrome toxin-1 (TSST-1), the causative agent in toxic shock syndrome, has been determined in three crystal forms. The three structural models have been refined to R-factors of 0.154, 0.150, and 0.198 at resolutions of 2.05 A, 2.90 A, and 2.75 A, respectively. One crystal form of TSST-1 contains a zinc ion bound between two symmetry-related molecules. Although not required for biological activity, zinc dramatically potentiates the mitogenicity of TSST-1 at very low concentrations. In addition, the structure of the tetramutant TSST-1H [T69I, Y80W, E132K, I140T], which is nonmitogenic and does not amplify endotoxin shock, has been determined and refined in a fourth crystal form (R-factor = 0.173 to 1.9 A resolution). PMID:9194182

Sacrificial template method of fabricating a nanotube

DOEpatents

Yang, Peidong [Berkeley, CA; He, Rongrui [Berkeley, CA; Goldberger, Joshua [Berkeley, CA; Fan, Rong [El Cerrito, CA; Wu, Yi-Ying [Albany, CA; Li, Deyu [Albany, CA; Majumdar, Arun [Orinda, CA

2007-05-01

Methods of fabricating uniform nanotubes are described in which nanotubes were synthesized as sheaths over nanowire templates, such as using a chemical vapor deposition process. For example, single-crystalline zinc oxide (ZnO) nanowires are utilized as templates over which gallium nitride (GaN) is epitaxially grown. The ZnO templates are then removed, such as by thermal reduction and evaporation. The completed single-crystalline GaN nanotubes preferably have inner diameters ranging from 30 nm to 200 nm, and wall thicknesses between 5 and 50 nm. Transmission electron microscopy studies show that the resultant nanotubes are single-crystalline with a wurtzite structure, and are oriented along the <001> direction. The present invention exemplifies single-crystalline nanotubes of materials with a non-layered crystal structure. Similar "epitaxial-casting" approaches could be used to produce arrays and single-crystalline nanotubes of other solid materials and semiconductors. Furthermore, the fabrication of multi-sheath nanotubes are described as well as nanotubes having multiple longitudinal segments.

Mixed-ligand complexes of zinc(II) with 1,1-dicyanoethylene-2,2-dithiolate and N-donor ligands: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Singh, Mahesh Kumar; Sutradhar, Sanjit; Paul, Bijaya; Adhikari, Suman; Laskar, Folguni; Acharya, Sandeep; Chakraborty, Debabrata; Biswas, Surajit; Das, Arijit; Roy, Subhadip; Frontera, Antonio

2018-07-01

The fascinating structural chemistry of zinc(II) with 1,1-dicyanoethylene- 2,2-dithiolate [i-MNT2- = {S2C:C(CN)2}2-] ligand is presented. To elaborate, the reactivity of zinc(II) salt towards potassium salt of 1,1-dicyanoethylene-2,2-dithiolate (K2i-MNT) and 1,3-diaminopropane (dap) was studied in the presence of two distinct N-donor ligands, α-picoline (2-Methylpyridine) and γ-picoline (4-Methylpyridine), respectively. As a result, two different Zn(II) coordination complexes of formule [Zn2(dap)2(i-MNT)2] (1) and {[Zn(dap)(i-MNT)(4-MePy)]·2H2O}n (2) were obtained. They were isolated as stable crystalline solids and fully characterized, including by single crystal X-ray diffraction. Complex 1 is a discrete 0D dimer, whereas 2 is a 1D coordination polymer. Although α-picoline was used during the synthesis of 1, it is not involved in the metal coordination. Aiming at rationalizing the influence of the different noncovalent interactions, such as H-bonding, unconventional Nsbnd H···π and anion-π, on the crystal packing of 1 and 2, DFT calculations (M06-2X/def2-TZVP) were performed. Moreover, luminescence property of the complex 2 was investigated. Finally, in vitro antifungal activity of complex 2 was also screened against five fungi viz. Synchitrium endobioticum, Pyricularia oryzae, Helminthosporium oryzae, Candida albicans (ATCC10231) and Trichophyton mentagrophytes by the disc diffusion method and found to be effective when compared to K2i-MNT.H2O.

Development of zinc oxide nanoparticle by sonochemical method and study of their physical and optical properties

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

Khan, Samreen Heena, E-mail: samreen.heena.khan@gmail.com; Suriyaprabha, R.; Pathak, Bhawana, E-mail: bhawana.pathak@cug.ac.in

With the miniaturization of crystal size, the fraction of under-coordinated surface atoms becomes dominant, and hence, materials in the nano-regime behave very differently from the similar material in a bulk. Zinc oxide (ZnO), particularly, exhibits extraordinary properties such as a wide direct band gap (3.37 eV), large excitation binding energy (60 meV), low refractive index (1.9), stability to intense ultraviolet (UV) illumination, resistance to high-energy irradiation, and lower toxicity as compared to other semiconductors. This very property makes Zinc Oxide a potential candidate in many application fields, particularly as a prominent semiconductor. Zinc Oxide plays a significant role in manymore » technological advances with its application in semiconductor mediated photocatalytic processes and sensor, solar cells and others. In present study, Zinc Oxide (ZnO) has been synthesized using three different precursors by sonochemical method. Zinc Acetate Dihydrate, Zinc Nitrate Hexahydrate and Zinc Sulphate Heptahydrate used as a precursor for the synthesis process. The synthesized ZnO nanoparticle has been found under the range of ∼50 nm. Zinc oxide nanoparticles were characterized using different characterizing tools. The as-synthesized ZnO was characterized by Fourier Transform-Infrared Spectroscopy (FT-IR) for the determination of functional group; Scanning Electron Microscopy equipped with Energy Dispersive Spectroscopy (SEM-EDS) for Morphology and elemental detection respectively, Transmission Electron Microscopy for Particle size distribution and morphology and X-Ray Diffraction (XRD) for the confirmation of crystal structure of the nanomaterial. The optical properties of the ZnO were examined by UV-VIS spectroscopy equipped with Diffuse Reflectance spectroscopy (DRS) confirmed the optical band gap of ZnO-3 around 3.23 eV resembles with the band gap of bulk ZnO (3.37eV). The TEM micrograph of the as-synthesized material showed perfectly spherical shaped nanoparticle under the size range of 50nm. The XRD data showed that the ZnO-3 which was synthesized using Zinc Nitrate Hexahydrate as precursor showed the hexagonal wurtzite crystal structure. The XRD data obtained were compared with the JCPDS standard data. The precursor Zinc Nitrate Hexahydrate (ZnO-3) showed the good yield, monodispersity and size of nanoparticle under the range of 50 nm. The ZnO nanoparticles synthesize using different precursor was found effective in order of ZnO-3, followed by ZnO-1 & ZnO-2. The Synthesized ZnO has wider application in environmental remediation and clean-up as a potential nano-catalyst.« less

Effects of Zinc on Particulate Methane Monooxygenase Activity and Structure*

PubMed Central

Sirajuddin, Sarah; Barupala, Dulmini; Helling, Stefan; Marcus, Katrin; Stemmler, Timothy L.; Rosenzweig, Amy C.

2014-01-01

Particulate methane monooxygenase (pMMO) is a membrane-bound metalloenzyme that oxidizes methane to methanol in methanotrophic bacteria. Zinc is a known inhibitor of pMMO, but the details of zinc binding and the mechanism of inhibition are not understood. Metal binding and activity assays on membrane-bound pMMO from Methylococcus capsulatus (Bath) reveal that zinc inhibits pMMO at two sites that are distinct from the copper active site. The 2.6 Å resolution crystal structure of Methylocystis species strain Rockwell pMMO reveals two previously undetected bound lipids, and metal soaking experiments identify likely locations for the two zinc inhibition sites. The first is the crystallographic zinc site in the pmoC subunit, and zinc binding here leads to the ordering of 10 previously unobserved residues. A second zinc site is present on the cytoplasmic side of the pmoC subunit. Parallels between these results and zinc inhibition studies of several respiratory complexes suggest that zinc might inhibit proton transfer in pMMO. PMID:24942740

Process for fabricating polycrystalline semiconductor thin-film solar cells, and cells produced thereby

DOEpatents

Wu, Xuanzhi; Sheldon, Peter

2000-01-01

A novel, simplified method for fabricating a thin-film semiconductor heterojunction photovoltaic device includes initial steps of depositing a layer of cadmium stannate and a layer of zinc stannate on a transparent substrate, both by radio frequency sputtering at ambient temperature, followed by the depositing of dissimilar layers of semiconductors such as cadmium sulfide and cadmium telluride, and heat treatment to convert the cadmium stannate to a substantially single-phase material of a spinel crystal structure. Preferably, the cadmium sulfide layer is also deposited by radio frequency sputtering at ambient temperature, and the cadmium telluride layer is deposited by close space sublimation at an elevated temperature effective to convert the amorphous cadmium stannate to the polycrystalline cadmium stannate with single-phase spinel structure.

Improving the growth of CZT crystals for radiation detectors: a modeling perspective

NASA Astrophysics Data System (ADS)

Derby, Jeffrey J.; Zhang, Nan; Yeckel, Andrew

2012-10-01

The availability of large, single crystals of cadmium zinc telluride (CZT) with uniform properties is key to improving the performance of gamma radiation detectors fabricated from them. Towards this goal, we discuss results obtained by computational models that provide a deeper understanding of crystal growth processes and how the growth of CZT can be improved. In particular, we discuss methods that may be implemented to lessen the deleterious interactions between the ampoule wall and the growing crystal via engineering a convex solidification interface. For vertical Bridgman growth, a novel, bell-curve furnace temperature profile is predicted to achieve macroscopically convex solid-liquid interface shapes during melt growth of CZT in a multiple-zone furnace. This approach represents a significant advance over traditional gradient-freeze profiles, which always yield concave interface shapes, and static heat transfer designs, such as pedestal design, that achieve convex interfaces over only a small portion of the growth run. Importantly, this strategy may be applied to any Bridgman configuration that utilizes multiple, controllable heating zones. Realizing a convex solidification interface via this adaptive bell-curve furnace profile is postulated to result in better crystallinity and higher yields than conventional CZT growth techniques.

Metal-induced crystallization of amorphous zinc tin oxide semiconductors for high mobility thin-film transistors

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

Hwang, Ah Young; Ji, Hyuk; Kim, Sang Tae

2016-04-11

Transition tantalum induced crystallization of amorphous zinc tin oxide (a-ZTO) was observed at low temperature annealing of 300 °C. Thin-film transistors (TFTs) with an a-ZTO channel layer exhibited a reasonable field-effect mobility of 12.4 cm{sup 2}/V s, subthreshold swing (SS) of 0.39 V/decade, threshold voltage (V{sub TH}) of 1.5 V, and I{sub ON/OFF} ratio of ∼10{sup 7}. A significant improvement in the field-effect mobility (up to ∼33.5 cm{sup 2}/V s) was achieved for crystallized ZTO TFTs: this improvement was accomplished without compromising the SS, V{sub TH}, or I{sub ON/OFF} ratio due to the presence of a highly ordered microstructure.

Nucleation and growth of zinc oxide nanorods directly on metal wire by sonochemical method.

PubMed

Rayathulhan, Ruzaina; Sodipo, Bashiru Kayode; Aziz, Azlan Abdul

2017-03-01

ZnO nanorods were directly grown on four different wires (silver, nickel, copper, and tungsten) using sonochemical method. Zinc nitrate hexahydrate and hexamethylenetetramine (HMT) were used as precursors. Influence of growth parameters such as precursors' concentration and ultrasonic power on the grown nanorods were determined. The results demonstrated that the precursor concentration affected the growth structure and density of the nanorods. The morphology, distribution, and orientation of nanorods changed as the ultrasonic power changed. Nucleation of ZnO nanorods on the wire occurred at lower ultrasonic power and when the power increased, the formation and growth of ZnO nanorods on the wires were initiated. The best morphology, size, distribution, and orientation of the nanorods were observed on the Ag wire. The presence of single crystal nanorod with hexagonal shaped was obtained. This shape indicates that the ZnO nanorods corresponded to the hexagonal wurtzite structure with growth preferential towards the (002) direction. Copyright © 2016 Elsevier B.V. All rights reserved.

Comparisons of the spectroscopic and microbiological activities among coumarin-3-carboxylate, o-phenanthroline and zinc(II) complexes

NASA Astrophysics Data System (ADS)

Islas, María S.; Martínez Medina, Juan J.; Piro, Oscar E.; Echeverría, Gustavo A.; Ferrer, Evelina G.; Williams, Patricia A. M.

2018-06-01

Coumarins (2H-chromen-2-one) are oxygen-containing heterocyclic compounds that belong to the benzopyranones family. In this work we have synthesized different coordination complexes with coumarin-3-carboxylic acid (HCCA), o-phenanthroline (phen) and zinc(II). In the reported [Zn(CCA)2(H2O)2] complex, coumarin-3-carboxylate (CCA) is acting as a bidentate ligand while in the two prepared complexes, [Zn(phen)3]CCA(NO3) (obtained as a single crystal) and [Zn(CCA)2phen].4H2O, CCA is acting as a counterion of the complex cation [Zn(phen)3]+2 or coordinated to the metal center along with phen, respectively. These compounds were characterized on the basis of elemental analysis and thermogravimetry. NMR, FTIR and Raman spectroscopies of the compounds and the CCA potassium salt (KCCA) allow to determine several similarities and differences among them. Finally, their behavior against alkaline phosphatase enzyme and their antimicrobial activities were also measured.

Investigation of the Internal Electric Field in Cadmium Zinc Telluride Detectors Using the Pockels Effect and the Analysis of Charge Transients

NASA Technical Reports Server (NTRS)

Groza, Michael; Krawczynski, Henic; Garson, Alfred, III; Martin, Jerrad W.; Lee, Kuen; Li, Qiang; Beilicke, Matthias; Cui, Yunlong; Buliga, Vladimir; Guo, Mingsheng;

Investigation of the internal electric field in cadmium zinc telluride detectors using the Pockels effect and the analysis of charge transients

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

Groza, Michael; Cui Yunlong; Buliga, Vladimir

2010-01-15

The Pockels electro-optic effect can be used to investigate the internal electric field in cadmium zinc telluride (CZT) single crystals that are used to fabricate room temperature x and gamma radiation detectors. An agreement is found between the electric field mapping obtained from Pockels effect images and the measurements of charge transients generated by alpha particles. The Pockels effect images of a CZT detector along two mutually perpendicular directions are used to optimize the detector response in a dual anode configuration, a device in which the symmetry of the internal electric field with respect to the anode strips is ofmore » critical importance. The Pockels effect is also used to map the electric field in a CZT detector with dual anodes and an attempt is made to find a correlation with the simulated electric potential in such detectors. Finally, the stress-induced birefringence effects seen in the Pockels images are presented and discussed.« less

Crystal structure of Helicobacter pylori neutrophil-activating protein with a di-nuclear ferroxidase center in a zinc or cadmium-bound form

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

Yokoyama, Hideshi, E-mail: h-yokoya@u-shizuoka-ken.ac.jp; Tsuruta, Osamu; Akao, Naoya

2012-06-15

Highlights: Black-Right-Pointing-Pointer Structures of a metal-bound Helicobacter pylori neutrophil-activating protein were determined. Black-Right-Pointing-Pointer Two zinc ions were tetrahedrally coordinated by ferroxidase center (FOC) residues. Black-Right-Pointing-Pointer Two cadmium ions were coordinated in a trigonal-bipyramidal and octahedral manner. Black-Right-Pointing-Pointer The second metal ion was more weakly coordinated than the first at the FOC. Black-Right-Pointing-Pointer A zinc ion was found in one negatively-charged pore suitable as an ion path. -- Abstract: Helicobacter pylori neutrophil-activating protein (HP-NAP) is a Dps-like iron storage protein forming a dodecameric shell, and promotes adhesion of neutrophils to endothelial cells. The crystal structure of HP-NAP in a Zn{sup 2+}-more » or Cd{sup 2+}-bound form reveals the binding of two zinc or two cadmium ions and their bridged water molecule at the ferroxidase center (FOC). The two zinc ions are coordinated in a tetrahedral manner to the conserved residues among HP-NAP and Dps proteins. The two cadmium ions are coordinated in a trigonal-bipyramidal and distorted octahedral manner. In both structures, the second ion is more weakly coordinated than the first. Another zinc ion is found inside of the negatively-charged threefold-related pore, which is suitable for metal ions to pass through.« less

Imaging the effects of individual zinc impurity atoms on superconductivity in Bi2Sr2CaCu2O8+delta

PubMed

Pan; Hudson; Lang; Eisaki; Uchida; Davis

2000-02-17

Although the crystal structures of the copper oxide high-temperature superconductors are complex and diverse, they all contain some crystal planes consisting of only copper and oxygen atoms in a square lattice: superconductivity is believed to originate from strongly interacting electrons in these CuO2 planes. Substituting a single impurity atom for a copper atom strongly perturbs the surrounding electronic environment and can therefore be used to probe high-temperature superconductivity at the atomic scale. This has provided the motivation for several experimental and theoretical studies. Scanning tunnelling microscopy (STM) is an ideal technique for the study of such effects at the atomic scale, as it has been used very successfully to probe individual impurity atoms in several other systems. Here we use STM to investigate the effects of individual zinc impurity atoms in the high-temperature superconductor Bi2Sr2CaCu2O8+delta. We find intense quasiparticle scattering resonances at the Zn sites, coincident with strong suppression of superconductivity within approximately 15 A of the scattering sites. Imaging of the spatial dependence of the quasiparticle density of states in the vicinity of the impurity atoms reveals the long-sought four-fold symmetric quasiparticle 'cloud' aligned with the nodes of the d-wave superconducting gap which is believed to characterize superconductivity in these materials.

Blue fluorescence of three metal-organic zinc polymers containing tetrazinc units and asymmetric ligand of btc{sup 3-}

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

Xu Ling; Graduate School of Chinese Academy of Sciences, Beijing 100039; Liu Bing

2005-11-15

Three new zinc coordination polymers [Zn{sub 2}(btc){sub 2}(H{sub 2}O){sub 2}] {sub n} .n[Zn(H{sub 2}O){sub 6}] (1), [Zn{sub 3}(btc){sub 2}(2,2'-bipy){sub 2}(H{sub 2}O){sub 3}] {sub n} .2nH{sub 2}O (2) and [Zn{sub 3}(btc){sub 2}(H{sub 2}O){sub 6}] {sub n} .nH{sub 2}O (3) (H{sub 3}btc=1,2,4-benzenetricarboxylic acid, 2,2'-bipy=2,2'-bipyridine) were obtained by the diffusion method and their crystal structures were determined by single-crystal X-ray diffraction. Compounds 1-3 have the similar tetrametallic unit [Zn{sub 4}(btc){sub 2}] SBUs and these SBUs are further connected into stair-like structure, 2-D layer and 3-D framework for 1, 2 and 3, in which the btc{sup 3-} ligands adopt {mu} {sub 3}, {mu} {submore » 4} and {mu} {sub 5} coordination modes, respectively. The title compounds show strong blue fluorescence, which may be assigned as {pi}*{sup {yields}}n transition of the ligand mixed with the ligand-to-metal change transfer (LMCT), indicating the fluorescence, indicates the title compounds may be good candidates for blue-light photoactive materials.« less

Synthesis, characterization, spectroscopic and theoretical studies of new zinc(II), copper(II) and nickel(II) complexes based on imine ligand containing 2-aminothiophenol moiety

NASA Astrophysics Data System (ADS)

Shafaatian, Bita; Mousavi, S. Sedighe; Afshari, Sadegh

2016-11-01

New dimer complexes of zinc(II), copper(II) and nickel(II) were synthesized using the Schiff base ligand which was formed by the condensation of 2-aminothiophenol and 2-hydroxy-5-methyl benzaldehyde. This tridentate Schiff base ligand was coordinated to the metal ions through the NSO donor atoms. In order to prevent the oxidation of the thiole group during the formation of Schiff base and its complexes, all of the reactions were carried out under an inert atmosphere of argon. The X-ray structure of the Schiff base ligand showed that in the crystalline form the SH groups were oxidized to produce a disulfide Schiff base as a new double Schiff base ligand. The molar conductivity values of the complexes in dichloromethane implied the presence of non-electrolyte species. The fluorescence properties of the Schiff base ligand and its complexes were also studied in dichloromethane. The products were characterized by FT-IR, 1H NMR, UV/Vis spectroscopies, elemental analysis, and conductometry. The crystal structure of the double Schiff base was determined by single crystal X-ray diffraction. Furthermore, the density functional theory (DFT) calculations were performed at the B3LYP/6-31G(d,p) level of theory for the determination of the optimized structures of Schiff base complexes.

Structure of Urtica dioica agglutinin isolectin I: dimer formation mediated by two zinc ions bound at the sugar-binding site.

PubMed

Harata, K; Schubert, W D; Muraki, M

2001-11-01

Ultica dioica agglutinin, a plant lectin from the stinging nettle, consists of a total of seven individual isolectins. One of these structures, isolectin I, was determined at 1.9 A resolution by the X-ray method. The crystals belong to the space group P2(1) and the asymmetric unit contains two molecules related by local twofold symmetry. The molecule consists of two hevein-like chitin-binding domains lacking distinct secondary structure, but four disulfide bonds in each domain maintain the tertiary structure. The backbone structure of the two independent molecules is essentially identical and this is similarly true of the sugar-binding sites. In the crystal, the C-terminal domains bind Zn(2+) ions at the sugar-binding site. Owing to their location near a pseudo-twofold axis, the two zinc ions link the two independent molecules in a tail-to-tail arrangement: thus, His47 of molecule 1 and His67 of molecule 2 coordinate the first zinc ion, while the second zinc ion links Asp75 of molecule 1 and His47 of molecule 2.

Crystal Growth, Characterization and Fabrication of Cadmium Zinc Telluride-based Nuclear Detectors

NASA Astrophysics Data System (ADS)

Krishna, Ramesh M.

In today's world, nuclear radiation is seeing more and more use by humanity as time goes on. Nuclear power plants are being built to supply humanity's energy needs, nuclear medical imaging is becoming more popular for diagnosing cancer and other diseases, and control of weapons-grade nuclear materials is becoming more and more important for national security. All of these needs require high-performance nuclear radiation detectors which can accurately measure the type and amount of radiation being used. However, most current radiation detection materials available commercially require extensive cooling, or simply do not function adequately for high-energy gamma-ray emitting nuclear materials such as uranium and plutonium. One of the most promising semiconductor materials being considered to create a convenient, field-deployable nuclear detector is cadmium zinc telluride (CdZnTe, or CZT). CZT is a ternary semiconductor compound which can detect high-energy gamma-rays at room temperature. It offers high resistivity (≥ 1010 O-cm), a high band gap (1.55 eV), and good electron transport properties, all of which are required for a nuclear radiation detector. However, one significant issue with CZT is that there is considerable difficulty in growing large, homogeneous, defect-free single crystals of CZT. This significantly increases the cost of producing CZT detectors, making CZT less than ideal for mass-production. Furthermore, CZT suffers from poor hole transport properties, which creates significant problems when using it as a high-energy gamma-ray detector. In this dissertation, a comprehensive investigation is undertaken using a successful growth method for CZT developed at the University of South Carolina. This method, called the solvent-growth technique, reduces the complexity required to grow detector-grade CZT single crystals. It utilizes a lower growth temperature than traditional growth methods by using Te as a solvent, while maintaining the advantages of crystal homogeneity of other modern CZT growth techniques. However, information about crystals grown with this method has not been undertaken in a comprehensive way thus far. In this work, Cd0.9Zn0.1Te is grown using the solvent-growth method using zone-refined precursor materials loaded into carbon-coated quartz ampoules. Ampoules were sealed and crystal growth was performed using crystal growth furnaces built in-house at USC. Ingots 1-2" in diameter produced using the solvent-growth method were wafered, processed, and polished for characterization. Semiconductor characterization is performed on the CZT crystals to determine band gap, elemental stoichiometry, and electrical resistivity. Surface modification studies were undertaken to determine if surface leakage current can be reduced using sulfur passivation. XPS studies were used to confirm the effects of passivation on the surface states, and electrical characterization was performed to measure the effects of passivation on the CZT crystals. Deep-level and surface defect studies were conducted on the CZT samples to determine the type and intensity of defects present in the crystals which may affect detector performance. Finally, nuclear detectors were fabricated and characterized using analog and digital radiation detection systems to measure their performance and energy resolution.

Domain and phase change contributions to response in high strain piezoelectric actuators

NASA Astrophysics Data System (ADS)

Cross, L. Eric

2000-09-01

Current solid state actuators are briefly compared to traditional actuator technologies to highlight the major need for enhanced strain capability. For the ferroelectric piezoelectric polycrystal ceramics, the balance of evidence suggests a large entrinsic contribution to the field induced strain from ferroelectric-ferroelastic domain wall motion. Here-to-fore the intrinsic single domain contribution has been derived indirectly from phenomenological analysis. Now, new evidence of a stable monoclinic phase at compositions very close to the MPB suggest that the previous assessment will need to be revised. Actuator behavior in the new lead zinc niobate-lead titanate (PZN:PT) single crystal shows most unusual anisotropic behavior. For 111 oriented field poled crystals in the rhombohedral phase normal low induced strain is observed. For 001 field poled crystals however massive (0.6%) quasi-linear anhysteritic strain can be induced. Since the 001 oriented field in the rhombohedral phase can not drive ferroelastic domain walls it is suggested that the strain must be intrinsic. The suggestion is that it is due to an induced monoclinic phase in which the Ps vector tilts under increasing field up to more than 20° from 111, before the vector switches to the tetragonal 001 direction. Such a polarization rotation mechanism has also been suggested by Fu and Cohen. Calculations of induced single domain strain using measured electrostriction constants agree well with observed behavior. Recent measurements by Park et al. and Wada et al. on single crystal BaTiO3 show strongly enhanced piezoelectricity at temperatures near the ferroelectric phase transitions. Of particular relevance is the inverse experiment forcing the tetragonal over to the rhombohedral phase with high 111 oriented field. From this result it is suggested that both cubic and dodecahedral mirrors participate in the reorientation through orthorhombic to the rhombohedral state giving rise to different value of the induced d33 at different field levels.

A multi-dataset data-collection strategy produces better diffraction data

PubMed Central

Liu, Zhi-Jie; Chen, Lirong; Wu, Dong; Ding, Wei; Zhang, Hua; Zhou, Weihong; Fu, Zheng-Qing; Wang, Bi-Cheng

2011-01-01

A multi-dataset (MDS) data-collection strategy is proposed and analyzed for macromolecular crystal diffraction data acquisition. The theoretical analysis indicated that the MDS strategy can reduce the standard deviation (background noise) of diffraction data compared with the commonly used single-dataset strategy for a fixed X-ray dose. In order to validate the hypothesis experimentally, a data-quality evaluation process, termed a readiness test of the X-ray data-collection system, was developed. The anomalous signals of sulfur atoms in zinc-free insulin crystals were used as the probe to differentiate the quality of data collected using different data-collection strategies. The data-collection results using home-laboratory-based rotating-anode X-ray and synchrotron X-ray systems indicate that the diffraction data collected with the MDS strategy contain more accurate anomalous signals from sulfur atoms than the data collected with a regular data-collection strategy. In addition, the MDS strategy offered more advantages with respect to radiation-damage-sensitive crystals and better usage of rotating-anode as well as synchrotron X-rays. PMID:22011470

Crystal structure of human S100A8 in complex with zinc and calcium.

PubMed

Lin, Haili; Andersen, Gregers Rom; Yatime, Laure

2016-06-01

S100 proteins are a large family of calcium binding proteins present only in vertebrates. They function intra- and extracellularly both as regulators of homeostatic processes and as potent effectors during inflammation. Among these, S100A8 and S100A9 are two major constituents of neutrophils that can assemble into homodimers, heterodimers and higher oligomeric species, including fibrillary structures found in the ageing prostate. Each of these forms assumes specific functions and their formation is dependent on divalent cations, notably calcium and zinc. In particular, zinc appears as a major regulator of S100 protein function in a disease context. Despite this central role, no structural information on how zinc bind to S100A8/S100A9 and regulates their quaternary structure is yet available. Here we report two crystallographic structures of calcium and zinc-loaded human S100A8. S100A8 binds two zinc ions per homodimer, through two symmetrical, all-His tetracoordination sites, revealing a classical His-Zn binding mode for the protein. Furthermore, the presence of a (Zn)2-cacodylate complex in our second crystal form induces ligand swapping within the canonical His4 zinc binding motif, thereby creating two new Zn-sites, one of which involves residues from symmetry-related molecules. Finally, we describe the calcium-induced S100A8 tetramer and reveal how zinc stabilizes this tetramer by tightening the dimer-dimer interface. Our structures of Zn(2+)/Ca(2+)-bound hS100A8 demonstrate that S100A8 is a genuine His-Zn S100 protein. Furthermore, they show how zinc stabilizes S100A8 tetramerization and potentially mediates the formation of novel interdimer interactions. We propose that these zinc-mediated interactions may serve as a basis for the generation of larger oligomers in vivo.

Effect of accelerated crucible rotation on melt composition in high-pressure vertical Bridgman growth of cadmium zinc telluride

NASA Astrophysics Data System (ADS)

Yeckel, Andrew; Derby, Jeffrey J.

2000-02-01

Three-dimensional axisymmetric, time-dependent simulations of the high-pressure vertical Bridgman growth of large-diameter cadmium zinc telluride are performed to study the effect of accelerated crucible rotation (ACRT) on crystal growth dynamics. The model includes details of heat transfer, melt convection, solid-liquid interface shape, and dilute zinc segregation. Application of ACRT greatly improves mixing in the melt, but causes an overall increased deflection of the solid-liquid interface. The flow exhibits a Taylor-Görtler instability at the crucible sidewall, which further enhances melt mixing. The rate of mixing depends strongly on the length of the ACRT cycle, with an optimum half-cycle length between 2 and 4 Ekman time units. Significant melting of the crystal occurs during a portion of the rotation cycle, caused by periodic reversal of the secondary flow at the solid-liquid interface, indicating the possibility of compositional striations.

Crystal structure and luminescence properties of silver in AgM(PO{sub 3}){sub 3} (M = Mg, Zn, Ba) polyphosphates

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

Belharouak, I.; Parent, C.; Tanguy, B.

1999-06-01

The relationships between the crystal structures and the luminescent properties of the AgM(PO{sub 3}){sub 3} (M = Mg, Zn, Ba) polyphosphates are reported in comparison with those of AgPO{sub 3}. The structure of the magnesium and zinc phosphates is characterized by long polyphosphates chains connected to infinite chains of [AgO{sub 6}] and [MO{sub 6}] polyhedra sharing faces. The basic structural phosphate unit in AgBa(PO{sub 3}){sub 3} is a P{sub 3}O{sub 9} ring. Silver atoms are located in distorted octahedral sites. Two types of luminescent centers have been observed. The UV emission observed in all these materials is typical of isolatedmore » Ag{sup +} ions. The visible emission observed only in the zinc phosphate is probably the result of a silver-zinc association. 16 refs., 8 figs., 3 tabs.« less

Insights into Strand Exchange in BTB Domain Dimers from the Crystal Structures of FAZF and Miz1

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

Stogios, Peter J.; Cuesta-Seijo, Jose Antonio; Chen, Lu

2010-09-22

The BTB domain is a widely distributed protein-protein interaction motif that is often found at the N-terminus of zinc finger transcription factors. Previous crystal structures of BTB domains have revealed tightly interwound homodimers, with the N-terminus from one chain forming a two-stranded anti-parallel {beta}-sheet with a strand from the other chain. We have solved the crystal structures of the BTB domains from Fanconi anemia zinc finger (FAZF) and Miz1 (Myc-interacting zinc finger 1) to resolutions of 2.0 {angstrom} and 2.6 {angstrom}, respectively. Unlike previous examples of BTB domain structures, the FAZF BTB domain is a nonswapped dimer, with each N-terminalmore » {beta}-strand associated with its own chain. As a result, the dimerization interface in the FAZF BTB domain is about half as large as in the domain-swapped dimers. The Miz1 BTB domain resembles a typical swapped BTB dimer, although it has a shorter N-terminus that is not able to form the interchain sheet. Using cysteine cross-linking, we confirmed that the promyelocytic leukemia zinc finger (PLZF) BTB dimer is strand exchanged in solution, while the FAZF BTB dimer is not. A phylogenic tree of the BTB fold based on both sequence and structural features shows that the common ancestor of the BTB domain in BTB-ZF (bric a brac, tramtrack, broad-complex zinc finger) proteins was a domain-swapped dimer. The differences in the N-termini seen in the FAZF and Miz1 BTB domains appear to be more recent developments in the structural evolution of the domain.« less

Zinc(II) complexes with heterocyclic ether, acid and amide. Crystal structure, spectral, thermal and antibacterial activity studies

NASA Astrophysics Data System (ADS)

Jabłońska-Wawrzycka, Agnieszka; Rogala, Patrycja; Czerwonka, Grzegorz; Hodorowicz, Maciej; Stadnicka, Katarzyna

2016-02-01

The reaction of zinc salts with heterocyclic ether (1-ethoxymethyl-2-methylimidazole (1-ExMe-2-MeIm)), acid (pyridine-2,3-dicarboxylic acid (2,3-pydcH2)) and amide (3,5-dimethylpyrazole-1-carboxamide (3,5-DMePzCONH2)) yielded three new zinc complexes formulated as [Zn(1-ExMe-2-MeIm)2Cl2] 1, fac-[Zn(H2O)6][Zn(2,3-pydcH)3]22 and [Zn(3,5-DMePz)2(NCO)2] 3. Complexes of 1 and 3 are four-coordinated with a tetrahedron as coordination polyhedron. However, compound 2 forms an octahedral cation-anion complex. The complex 3 was prepared by eliminating of the carboxamide group from the ligand and then the 3,5-dimethylpyrazole (3,5-DMePz) and isocyanates formed were employed as new ligands. The IR and X-ray studies have confirmed a bidentate fashion of coordination of the 2,3-pydcH and monodentate fashion of coordination of the 1-ExMe-2-MeIm and 3,5-DMePz to the Zn(II) ions. The crystal packing of Zn(II) complexes are stabilized by intermolecular classical hydrogen bonds of O-H⋯O and N-H⋯O types. The most interesting feature of the supramolecular architecture of complexes is the existence of C-H⋯O, C-H⋯Cl and C-H⋯π interactions and π⋯π stacking, which also contributes to structural stabilisation. The correlation between crystal structure and thermal stability of zinc complexes is observed. In all compounds the fragments of ligands donor-atom containing go in the last steps. Additionally, antimicrobial activities of compounds were carried out against certain Gram-positive and Gram-negative bacteria and counts of CFU (colony forming units) were also determined. The achieved results confirmed a significant antibacterial activity of some tested zinc complexes. On the basis of the Δ log CFU values the antibacterial activity of zinc complexes follows the order: 3 > 2 > 1. Influence a number of N-donor atoms in zinc environment on antibacterial activity is also observed.

Sustainable synthesis of metals-doped ZnO nanoparticles from zinc-bearing dust for photodegradation of phenol.

PubMed

Wu, Zhao-Jin; Huang, Wei; Cui, Ke-Ke; Gao, Zhi-Fang; Wang, Ping

2014-08-15

A novel strategy of waste-cleaning-waste is proposed in the present work. A metals-doped ZnO (M-ZnO, M = Fe, Mg, Ca and Al) nanomaterial has been prepared from a metallurgical zinc-containing solid waste "fabric filter dust" by combining sulfolysis and co-precipitation processes, and is found to be a favorable photocatalyst for photodegradation of organic substances in wastewater under visible light irradiation. All the zinc and dopants (Fe, Mg, Ca and Al) for preparing M-ZnO are recovered from the fabric filter dust, without any addition of chemical as elemental source. The dust-derived M-ZnO samples deliver single phase indexed as the hexagonal ZnO crystal, with controllable dopants species. The photocatalytic activity of the dust-derived M-ZnO samples is characterized by photodegradation of phenol aqueous solution under visible light irradiation, giving more prominent photocatalytic behaviors than undoped ZnO. Such enhancements may be attributed to incorporation of the dust-derived metal elements (Fe, Mg, Ca and Al) into ZnO structure, which lead to the modification of band gap and refinement of grain size. The results show a feasibility to utilize the industrial waste as a resource of photodegradating organic substances in wastewater treatments. Copyright © 2014 Elsevier B.V. All rights reserved.

The role of crystallographic texture in achieving low friction zinc oxide nanolaminate films

NASA Astrophysics Data System (ADS)

Mojekwu, Nneoma

Metal oxide nanolaminate films are potential high temperature solid lubricants due to their ability to exhibit significant plasticity when grain size is reduced to the nanometer scale, and defective growth structure is achieved by condensation of oxygen vacancies to form intrinsic stacking faults. This is in contrast to conventional microcrystalline and single crystal oxides that exhibit brittle fracture during loading in a sliding contact. This study emphasizes the additional effect of growth orientation, in particular crystallographic texture, on determining the sliding friction behavior in nanocolumnar grain zinc oxide films grown by atomic layer deposition. It was determined that zinc oxide low (0002) versus higher (101¯3) surface energy crystallographic planes influenced the sliding friction coefficient. Texturing of the (0002) grains resulted in a decreased adhesive component of friction thereby lowering the sliding friction coefficient to ˜0.25, while the friction coefficient doubled to ˜0.5 with increasing contribution of surface (101¯3) grains. In addition, the variation of the x-ray grazing incident angle from 0.5° to 5° was studied to better understand the surface grain orientation as a function of ZnO layer thickness in one versus four bilayer nanolaminates where the under layer (seed layer) was load-bearing Zn(Ti,Zr)O3.

Local crystal/chemical structures at iron sites in amorphous, magnetic, and nanocrystalline materials

NASA Astrophysics Data System (ADS)

Clark, Ted Michael

Order-disorder phenomena have been examined by means of Mossbauer spectroscopy in a variety of materials, including (a) tektites and other silicate glasses, (b) magnetic materials such as natural and synthetic magnetoplumbite, M-type hexagonal ferrites and magnetite, and (c) nanocrystalline zinc ferrite. A methodology has been established for the analysis of the local crystal/chemical structures of iron in tektites and its application has reconfirmed a low ferric/ferrous ratio of approximately 0.10 for tektites. Additionally, a greater degree of submirocscopic heterogeneity has been established for Muong Nong tektites in comparison with splash form tektites. The dynamics of the 2b site in hexagonal ferrites has been studied above and below the Curie temperature for magnetoplumbite and its synthetic analogs, and also for polycrystalline and oriented single-crystals of MeFesb{12}Osb{19} (Me=Ba, Sr, Pb). Cation ordering on this site is shown to be dependent on the thermal history of the material, while the dynamic disorder of the 2b site for the end-member hexagonal ferrites is shown to be influenced by the divalent heavy metal species, Me. The influence of chemical composition on the morphology of magnetite has been shown to depend on the site preference of impurity cations: Substitutional impurities with tetrahedral site preferences are postulated to result in the seldom-observed cubic habit. Based on the cation distributions of bulk and nanocrystalline material it is held that the enhanced magnetic moments and susceptibilities of nanocrystalline zinc ferrite are shown to be consistent with surface phenomena, independent of synthesis methodology, and contrary to claims of special effects resulting from a particular synthesis methodology.

Synthesis of zinc sulfide nanoparticles and their incorporation into poly(hydroxybutyrate) matrix in the formation of a novel nanocomposite

NASA Astrophysics Data System (ADS)

Riaz, Shahina; Raza, Zulfiqar Ali; Majeed, Muhammad Irfan; Jan, Tariq

2018-05-01

In the present study, zinc sulfide (ZnS) nanoparticles (NPs) were successfully synthesized through a modified chemical precipitation protocol and then mediated into poly(hydroxybutyrate) (PHB) matrix to get ZnS/PHB nanocomposite. Mean diameter and zeta potential of ZnS NPs, as determined using dynamic light scattering technique (DLS), were observed to be 53 nm and ‑89 mV, respectively. The structural investigations performed using x-ray diffraction (XRD) technique depicted the phase purity of ZnS NPs exhibiting cubic crystal structure. Fourier transform infrared (FTIR) spectroscopic analysis was conducted to identify the presence or absence of bonding vibrational modes on the surface of synthesized single phase ZnS NPs. The FTIR analysis confirmed the metal to sulphur bond formation by showing the characteristic band at 1123 cm‑1. The UV–vis absorption spectra of ZnS NPs confirmed the synthesis of particles in nanoscale regime showing a λ max of 302 nm. These NPs were then successfully incorporated into PHB matrix to synthesize ZnS/PHB nanocomposite. The synthesis of nanocomposite was confirmed by EDX analysis. The chemical bonding and structural properties of ZnS/PHB nanocomposite were determined by FTIR and XRD analysis, respectively. The FTIR analysis confirmed the synthesis of ZnS/PHB nanocomposite. Moreover, XRD analysis showed that structure of nanocomposite was completely controlled by ZnS NPs as pure PHB exhibited orthorhombic crystal structure while the nanocomposite demonstrated cubic crystal structure of ZnS. Thermal properties of nanocomposite were studied through thermogravimetric analysis revealing that the incorporation of ZnS NPs into PHB matrix lead to enhance heat resistance properties of PHB.

Grain growth and significant Fe diffusion in polycrystalline ZnS at elevated temperatures and pressures

NASA Astrophysics Data System (ADS)

Gafarov, Ozarfar; Martyshkin, Dmitriy; Fedorov, Vladimir; Mirov, Sergey

2018-02-01

Middle-infrared (mid-IR) lasers enabling a wide range of scientific, medical, technological, and defense related applications continue to enjoy a strong demand. Transition metal (TM) doped II-VI chalcogenides are appealing mid-IR gain medial providing direct access to 1.8-6 μm spectral range. . II-VI chalcogenides are available in single crystal and in polycrystalline forms. With respect to single crystals, polycrystalline gain elements fabricated by postgrowth thermal diffusion of TM impurities in II-VI hosts feature better optical quality and enable superior laser characteristics. Despite significant progress in post-growth thermal diffusion technology, there are still some difficulties associated with the diffusion of certain TM ions in certain II-VI hosts. Specifically, the diffusion length Fe in ZnS during 1 month annealing at 950°C is of the order of 0.1 mm. In this work, enhancement of diffusion coefficient under Hot Isostatic Pressing, at temperature and pressure of 1350°C and 2000 atm, and effect of these extreme conditions on the overall optical quality of the crystal were studied. The high temperature was applied to increase the diffusion rate, and the high pressure was needed to suppress strong sublimation and sphalerite - wurtzite phase transition at elevated temperatures. Under these conditions, the diffusion coefficient Fe in ZnS was enhanced by 5500 times as compared to standard diffusion processes carried out at 950°C. It was also demonstrated that the grain size had grown from 30μm to 5.5mm, which is believed to be another reason for efficient diffusion besides the elevation of temperature. The XRD patterns were measured such that the X-ray beam falls on a single grain. The XRD patterns showed only peaks characteristic to single crystals with zinc blende structure. Lasing characterization was performed to investigate the optical quality of the crystal. Slope efficiencies of 23.2% and 15.4% were obtained for TM11 and TM00 modes of operation, respectively. The emission of the laser was demonstrated to be in the 3840-3920 nm.

Synthesis and crystal structures of coordination compounds of pyridoxine with zinc and cadmium sulfates

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

Furmanova, N. G., E-mail: furm@ns.crys.ras.ru; Berdalieva, Zh. I., E-mail: kakin@inbox.ru; Chernaya, T. S.

2009-03-15

The pyridoxine complexes with zinc and cadmium sulfates are synthesized. The IR absorption spectra and thermal behavior of the synthesized compounds are described. Crystals of the [M(C{sub 8}H{sub 11}O{sub 3}N){sub 2}(H{sub 2}O){sub 2}]SO{sub 4} . 3H{sub 2}O (M = Zn, Cd) compounds are investigated using X-ray diffraction. In the structures of both compounds, the M atoms are coordinated by the oxygen atoms of the deprotonated OH group and the CH{sub 2}OH group retaining its own hydrogen atom, as well as by two H{sub 2}O molecules, and have an octahedral coordination. The nitrogen atom of the heterocycle is protonated, so thatmore » the heterocycle acquires a pyridinium character. The cationic complexes form layers separated by the anions and crystallization water molecules located in between. The structural units of the crystals are joined together by a complex system of hydrogen bonds.« less

Solid solutions of gadolinium doped zinc oxide nanorods by combined microwave-ultrasonic irradiation assisted crystallization

NASA Astrophysics Data System (ADS)

Kiani, Armin; Dastafkan, Kamran; Obeydavi, Ali; Rahimi, Mohammad

2017-12-01

Nanocrystalline solid solutions consisting of un-doped and gadolinium doped zinc oxide nanorods were fabricated by a modified sol-gel process utilizing combined ultrasonic-microwave irradiations. Polyvinylpyrrolidone, diethylene glycol, and triethylenetetramine respectively as capping, structure directing, and complexing agents were used under ultrasound dynamic aging and microwave heating to obtain crystalline nanorods. Crystalline phase monitoring, lattice parameters and variation, morphology and shape, elemental analysis, functional groups, reducibility, and the oxidation state of emerged species were examined by PXRD, FESEM, TEM, EDX, FTIR, micro Raman, H2-TPR, and EPR techniques. Results have verified that irradiation mechanism of gelation and crystallization reduces the reaction time, augments the crystal quality, and formation of hexagonal close pack structure of Wurtzite morphology. Besides, dissolution of gadolinium within host lattice involves lattice deformation, unit cell distortion, and angular position variation. Structure related shape and growth along with compositional purity were observed through microscopic and spectroscopic surveys. Furthermore, TPR and EPR studies elucidated more detailed behavior upon exposure to the exerted irradiations and subsequent air-annealing including the formed oxidation states and electron trapping centers, presence of gadolinium, zinc, and oxygen disarrays and defects, as well as alteration in the host unit cell via gadolinium addition.

Effects of 8-mer acidic peptide concentration on the morphology and photoluminescence of synthesized ZnO nanomaterials

NASA Astrophysics Data System (ADS)

Moon, Chung Hee; Tousi, Marzieh; Cheeney, Joseph; Ngo-Duc, Tam-Triet; Zuo, Zheng; Liu, Jianlin; Haberer, Elaine D.

2015-11-01

An 8-mer ZnO-binding peptide, VPGAAEHT, was identified using a M13 pVIII phage display library and employed as an additive during aqueous-based ZnO synthesis at 65 °C. Unlike most other well-studied ZnO-binding sequences which are strongly basic (pI > pH 7), the 8-mer peptide was overall acidic (pI < pH 7) in character, including only a single basic residue. The selected peptide strongly influenced ZnO nanostructure formation. Morphology and optical emission properties were found to be dependent on the concentration of peptide additive. Using lower peptide concentrations (<0.1 mM), single crystal hexagonal rods and platelets were produced, and using higher peptide concentrations (≥0.1 mM), polycrystalline layered platelets, yarn-like structures, and microspheres were assembled. Photoluminescence analysis revealed a characteristic ZnO band-edge peak, as well as sub-bandgap emission peaks. Defect-related green emission, typically associated with surface-related oxygen and zinc vacancies, was significantly reduced by the peptide additive, while blue emission, attributable to oxygen and zinc interstitials, emerged with increased peptide concentrations. Peptide-directed synthesis of ZnO materials may be useful for gas sensing and photocatalytic applications in which properly engineered morphology and defect levels have demonstrated enhanced performance.

Zinc(II) mediated imine-enamine tautomerization as a new chemosensory protocol

NASA Astrophysics Data System (ADS)

Basa, Premnath

Zinc (II) and copper (II) are prime transition cations that are not only abundant in free state in the human body but also in bound form. They play a key role in enzymes, electron transport, and oxygen transport systems. Recently, these cations have gained interest because of their implications in Alzheimer's disease, Parkinson's disease, and other neurodegenerative disorders. Although numerous fluorescent chemosensors are currently available, less is known about their homeostasis or their etiological role in serious neurological disorders. Therefore, the current research is dedicated to developing novel chemosensors with excellent photophysical and photochemical properties and investigating their potential application for real-life problems. The dynamic nature of imines has been well utilized for the selective detection of zinc by blocking the E/Z isomerization process. However, other mechanistic pathways are available for imines; analyte-induced imine hydrolysis and metal-triggered tautomerization approaches are proving to be attractive sensory protocols. The current project is focused on understanding the basic principles that dictate Zn(II)-triggered tautomerization as a new "OFF-ON" type chemosensor. Synthesis of target compounds was achieved and confirmed through elemental analysis, 1H NMR and 13C NMR, ESI-MS, FTIR, and single-crystal XRD techniques. Zinc sensitivity and selectivity in the presence of 16 other transition, alkali, and alkaline earth cations was monitored by means of various spectroscopic and spectrometric techniques (fluorescence, UV-Vis absorbance, NMR and ESI-MS). The environmental parameters (solvents, pH) of zinc-induced fluorescence were also investigated and details will be discussed. A second project that describes Cu(II)-catalyzed imine hydrolysis via colorimetric and fluorescence change was also investigated.

Method for surface treatment of a cadmium zinc telluride crystal

DOEpatents

James, Ralph; Burger, Arnold; Chen, Kuo-Tong; Chang, Henry

1999-01-01

A method for treatment of the surface of a CdZnTe (CZT) crystal that reduces surface roughness (increases surface planarity) and provides an oxide coating to reduce surface leakage currents and thereby, improve resolution. A two step process is disclosed, etching the surface of a CZT crystal with a solution of lactic acid and bromine in ethylene glycol, following the conventional bromine/methanol etch treatment, and after attachment of electrical contacts, oxidizing the CZT crystal surface.

Surface Treatment And Protection Method For Cadium Zinc Telluride Crystals

DOEpatents

Wright, Gomez W.; James, Ralph B.; Burger, Arnold; Chinn, Douglas A.

2006-02-21

A method for treatment of the surface of a CdZnTe (CZT) crystal that provides a native dielectric coating to reduce surface leakage currents and thereby, improve the resolution of instruments incorporating detectors using CZT crystals. A two step process is disclosed, etching the surface of a CZT crystal with a solution of the conventional bromine/methanol etch treatment, and after attachment of electrical contacts, passivating the CZT crystal surface with a solution of 10 w/o NH4F and 10 w/o H2O2 in water.

On Controlling the Hydrophobicity of Nanostructured Zinc-Oxide Layers Grown by Pulsed Electrodeposition

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

Klochko, N. P., E-mail: klochko-np@mail.ru; Klepikova, K. S.; Kopach, V. R.

The possibility of fabricating highly hydrophobic nanostructured zinc-oxide layers by the inexpensive method of pulsed electrodeposition from aqueous solutions without water-repellent coatings, adapted for large-scale production, is shown. The conditions of the deposition of highly hydrophobic nanostructured zinc-oxide layers exhibiting the “rose-petal” effect with specific morphology, optical properties, crystal structure and texture are determined. The grown ZnO nanostructures are promising for micro- and nanoelectronics as an adaptive material able to reversibly transform to the hydrophilic state upon exposure to ultraviolet radiation.

Synthesis, Hirshfeld surface analysis, laser damage threshold, third-order nonlinear optical property and DFT computation studies of Dichlorobis(DL-valine)zinc(II): A spectroscopic approach

NASA Astrophysics Data System (ADS)

Chitrambalam, S.; Manimaran, D.; Hubert Joe, I.; Rastogi, V. K.; Ul Hassan, Israr

2018-01-01

The organometallic crystal of Dichlorobis(DL-valine)zinc(II) was grown by solution growth method. The computed structural geometry, vibrational wavenumbers and UV-visible spectra were compared with experimental results. Hirshfeld surface map was used to locate electron density and the fingerprint plots percentages are responsible for the stabilization of intermolecular interactions in molecular crystal. The second-order hyperpolarizability value of the molecule was also calculated at density functional theory method. The surface resistance and third-order nonlinear optical property of the crystal were studied by laser induced surface damage threshold and Z-scan techniques, respectively using Nd:YAG laser with wavelength 532 nm. The open aperture result exhibits the reverse saturation absorption, which indicate that this material has potential candidate for optical limiting and optoelectronic applications.

Doping of free-standing zinc-blende GaN layers grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Novikov, S. V.; Powell, R. E. L.; Staddon, C. R.; Kent, A. J.; Foxon, C. T.

2014-10-01

Currently there is high level of interest in developing of vertical device structures based on the group III nitrides. We have studied n- and p-doping of free-standing zinc-blende GaN grown by plasma-assisted molecular beam epitaxy (PA-MBE). Si was used as the n-dopant and Mg as the p-dopant for zinc-blende GaN. Controllable levels of doping with Si and Mg in free-standing zinc-blende GaN have been achieved by PA-MBE. The Si and Mg doping depth uniformity through the zinc-blende GaN layers have been confirmed by secondary ion mass spectrometry (SIMS). Controllable Si and Mg doping makes PA-MBE a promising method for the growth of conducting group III-nitrides bulk crystals.

Crystal Phase Quantum Well Emission with Digital Control.

PubMed

Assali, S; Lähnemann, J; Vu, T T T; Jöns, K D; Gagliano, L; Verheijen, M A; Akopian, N; Bakkers, E P A M; Haverkort, J E M

2017-10-11

One of the major challenges in the growth of quantum well and quantum dot heterostructures is the realization of atomically sharp interfaces. Nanowires provide a new opportunity to engineer the band structure as they facilitate the controlled switching of the crystal structure between the zinc-blende (ZB) and wurtzite (WZ) phases. Such a crystal phase switching results in the formation of crystal phase quantum wells (CPQWs) and quantum dots (CPQDs). For GaP CPQWs, the inherent electric fields due to the discontinuity of the spontaneous polarization at the WZ/ZB junctions lead to the confinement of both types of charge carriers at the opposite interfaces of the WZ/ZB/WZ structure. This confinement leads to a novel type of transition across a ZB flat plate barrier. Here, we show digital tuning of the visible emission of WZ/ZB/WZ CPQWs in a GaP nanowire by changing the thickness of the ZB barrier. The energy spacing between the sharp emission lines is uniform and is defined by the addition of single ZB monolayers. The controlled growth of identical quantum wells with atomically flat interfaces at predefined positions featuring digitally tunable discrete emission energies may provide a new route to further advance entangled photons in solid state quantum systems.

Method for surface treatment of a cadmium zinc telluride crystal

DOEpatents

James, R.; Burger, A.; Chen, K.T.; Chang, H.

1999-08-03

A method for treatment of the surface of a CdZnTe (CZT) crystal is disclosed that reduces surface roughness (increases surface planarity) and provides an oxide coating to reduce surface leakage currents and thereby, improve resolution. A two step process is disclosed, etching the surface of a CZT crystal with a solution of lactic acid and bromine in ethylene glycol, following the conventional bromine/methanol etch treatment, and after attachment of electrical contacts, oxidizing the CZT crystal surface. 3 figs.

Characterization of Structural Defects in Wide Band-Gap Compound Materials for Semiconductor and Opto-Electronic Applications

NASA Astrophysics Data System (ADS)

Goue, Ouloide Yannick

Single crystals of binary and ternary compounds are touted to replace silicon for specialized applications in the semiconductor industry. However, the relative high density of structural defects in those crystals has hampered the performance of devices built on them. In order to enhance the performance of those devices, structurally perfect single crystals must be grown. The aim of this thesis is to investigate the interplay between crystal growth process and crystal quality as well as structural defect types and transport property. To this end, the thesis is divided into two parts. The first part provides a general review of the theory of crystal growth (chapter I), an introduction to the materials being investigated (chapter II and III) and the characterization techniques being used (chapter IV). • In chapter I, a brief description of the theory of crystal growth is provided with an eye towards the driving force behind crystal nucleation and growth along with the kinetic factors affecting crystal growth. The case of crystal growth of silicon carbide (SiC) by physical vapor transport (PVT) and chemical vapor deposition (CVD) is discussed. The Bridgman, travelling heater method (THM) and physical transport growth of cadmium zinc telluride (CZT) is also treated. In chapters II and III, we introduce the compound materials being investigated in this study. While a description of their crystal structure and properties is provided, the issues associated with their growth are discussed. In chapter IV, a description of the characterization techniques used in these studies is presented. These techniques are synchrotron X-ray topography (SXRT), transmission electron microscopy, transmission infrared microscopy (TIM), micro-Raman spectroscopy (muRS) and light microscopy. Extensive treatment of SXRT technique is also provided. In the second part, the experimental results obtained in the course of these studies are presented and discussed. These results are divided into three subsections. • The development of a new technique for the production of large and high quality silicon carbide single crystal boule is proposed. This technique herein referred to as Large Tapered Crystal (LTC) growth consists of two steps: growth of long SiC rod crystal by solvent-laser heated floating zone (Solvent-LHFZ) and lateral expansion of a seed by hot wall chemical vapor deposition (HWCVD). Solvent-LHFZ was successful as SiC rod crystals, replicating the polytype structure of the starting seed, were achieved at a growth rate varying from 4 to 100mum/hr. However, SXRT revealed the presence of an inhomogeneous strain in the grown crystal rod. This was further confirmed by SEM images, which showed the platelet-like morphology of the growth front with pockets in which iron (Fe)-rich material from the Fe solvent is trapped. It was furthermore observed that at high Fe to Si ratio (˜1.9), no growth was achieved. HWCVD enlargement was also successful as SiC boules, replicating the polytype structure of the starting seed, were achieved at growth rate of about 180mum/hr. The boules had a faceted hexagonal morphology with a strain-free surface marked by steps. Combination of SXRT, TEM and muRS revealed the presence of stacking disorder in the seed (3C, 4H and 15R-SiC) that replicated in the homoepitaxial layer. The formation of the observed stacking disorder is attributed to the low energy difference between stacking configurations on the growth surface as proposed by Takahashi and Ohtani. • The influence of structural defect type and distribution on minority carrier lifetime in 4H-SiC epilayers was investigated. Structural defect type and distribution map was obtained using SXRT, whereas minority carrier lifetime map was obtained using muPCD. Decrease in carrier lifetime observed from muPCD map was associated with specific structural defects such as low angle grain boundaries (LAGBs), stacking faults (SFs), interfacial dislocations (IDs), half loop arrays (HLAs) as well as basal plane dislocations (BPDs) pinned at TSDs. While the effect of morphological defects was mitigated, combination of defects such as microcracks, overlapping triangular defects and BPD half loops were observed to reduce carrier lifetime. Furthermore, regions of high dislocation density were associated with low carrier lifetime. • Finally, the effect of cadmium (Cd) overpressure on the quality of cadmium zinc telluride crystal ingots was investigated for two set of samples (set 1 and 2). Overall, high resistivity single crystals were achieved. Evaluation of the crystal quality by SXRT revealed that under certain Cd overpressures and growth conditions, the quality of the grown boule improved. Similarly, transmission infrared (IR) microscopy showed a correlation between the size/density and distribution of Te inclusions/precipitates and Cd overpressure. The size of Te inclusions was observed to decrease as a function of Cd overpressure as predicted from partial pressure data for stoichiometric melt. The best improvement in crystalline quality were observed for samples from set 1at a Cd reservoir of 785 °C and for set 2 samples for a Cd reservoir at 825 °C. This difference in Cd reservoir temperature for stoichiometric growth between set 1 and set 2 was attributed to other factors such as rate of cooling of Cd reservoir, rate of cooling of the crystal along with control of the melt interface. The summary of these results and the implication of this growth approach for producing high quality CZT single crystals are discussed.

The sensitivity of the electron transport within bulk zinc-blende gallium nitride to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley

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

Siddiqua, Poppy; O'Leary, Stephen K., E-mail: stephen.oleary@ubc.ca

2016-09-07

Within the framework of a semi-classical three-valley Monte Carlo simulation approach, we analyze the steady-state and transient electron transport that occurs within bulk zinc-blende gallium nitride. In particular, we examine how the steady-state and transient electron transport that occurs within this material changes in response to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley. These results are then contrasted with those corresponding to a number of other compound semiconductors of interest.

Large Scale Laser Crystallization of Solution-based Alumina-doped Zinc Oxide (AZO) Nanoinks for Highly Transparent Conductive Electrode

PubMed Central

Nian, Qiong; Callahan, Michael; Saei, Mojib; Look, David; Efstathiadis, Harry; Bailey, John; Cheng, Gary J.

2015-01-01

A new method combining aqueous solution printing with UV Laser crystallization (UVLC) and post annealing is developed to deposit highly transparent and conductive Aluminum doped Zinc Oxide (AZO) films. This technique is able to rapidly produce large area AZO films with better structural and optoelectronic properties than most high vacuum deposition, suggesting a potential large-scale manufacturing technique. The optoelectronic performance improvement attributes to UVLC and forming gas annealing (FMG) induced grain boundary density decrease and electron traps passivation at grain boundaries. The physical model and computational simulation developed in this work could be applied to thermal treatment of many other metal oxide films. PMID:26515670

A Photoluminescence Study of the Changes Induced in the Zinc White Pigment by Formation of Zinc Complexes

PubMed Central

Artesani, Alessia; Gherardi, Francesca; Nevin, Austin; Valentini, Gianluca; Comelli, Daniela

2017-01-01

It is known that oil paintings containing zinc white are subject to rapid degradation. This is caused by the interaction between the active groups of binder and the metal ions of the pigment, which gives rise to the formation of new zinc complexes (metal soaps). Ongoing studies on zinc white paints have been limited to the chemical mechanisms that lead to the formation of zinc complexes. On the contrary, little is known of the photo-physical changes induced in the zinc oxide crystal structure following this interaction. Time-resolved photoluminescence spectroscopy has been applied to follow modifications in the luminescent zinc white pigment when mixed with binder. Significant changes in trap state photoluminescence emissions have been detected: the enhancement of a blue emission combined with a change of the decay kinetic of the well-known green emission. Complementary data from molecular analysis of paints using Fourier transform infrared spectroscopy confirms the formation of zinc carboxylates and corroborates the mechanism for zinc complexes formation. We support the hypothesis that zinc ions migrate into binder creating novel vacancies, affecting the photoluminescence intensity and lifetime properties of zinc oxide. Here, we further demonstrate the advantages of a time-resolved photoluminescence approach for studying defects in semiconductor pigments. PMID:28772700

Influence of lead ions on the macromorphology of electrodeposited zinc

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

Tsuda, Tetsuaki; Tobias, Charles W.

1981-09-01

The morphology of zinc as it is electrodeposited from acid solutions demonstrates a remarkable imprint of electrolyte flow conditions. The development of macromorphology of zinc deposits has been investigated under galvanostatic conditions on a rotating plantinum disk electrode by use of photomacrography, scanning electron microscopy, electron probe microanalysis and Auger microprobe analysis. Logarithmic spiral markings, which reflect the hydrodynamic flow on a rotating disk, appear in a certain region of current density well below the limiting current density. Morphological observations revealed the major influence of trace lead ions on the amplifications of surface roughness through coalescence and preferred growth ofmore » initial protrusions. Results obtained from ultra-pure electrolyte suggest preferred crystal growth towards well-mixed orientation in the concentration field caused by slight differences in crystallization overpotential. A qualitative model involving a coupling mechanism between the evolving surface roughness and instability phenomena in the boundary layer is advanced to explain the formation of spiral patterns.« less

Lithiation-induced zinc clustering of Zn 3, Zn 12, and Zn 18 units in Zintl-like Ca ~30Li 3+xZn 60-x (x=0.44-1.38)

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

Lin, Qisheng

2014-11-14

Zinc clusters are not common for binary intermetallics with relatively low zinc content, but this work shows that zinc clustering can be triggered by lithiation, as exemplified by Ca ~30Li 3+xZn 60-x, P6/mmm, Z = 1, which can be directly converted from CaZn 2. Two end members of the solid solution (x = 0.44 and 1.38) were established and structurally characterized by single-crystal X-ray diffraction analyses: Ca 30Li 3.44(6)Zn59.56(6), a = 15.4651(9) Å, c = 9.3898(3) Å; Ca 30.45(2)Li 4.38(6)Zn 58.62(6), a = 15.524(3) Å, c = 9.413(2) Å. The structures of Ca ~30Li 3+xZn 60-x feature a condensed anionicmore » network of Zn3 triangles, lithium-centered Zn12 icosahedra, and arachno-(Zn,Li)18 tubular clusters that are surrounded respectively by Ca 14, Ca 20, and Ca 30 polyhedra. These polyhedra share faces and form a clathrate-like cationic framework. The specific occupation of lithium in the structure is consistent with theoretical “coloring” analyses. Analysis by the linear muffin-tin orbital (LMTO) method within the atomic sphere approximation reveals that Ca ~30Li 3+xZn 60-x is a metallic, Zintl-like phase with an open-shell electronic structure. The contribution of Ca–Zn polar covalent interactions is about 41%.« less

Excitonic complexes in single zinc-blende GaN/AlN quantum dots grown by droplet epitaxy

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

Sergent, S.; Kako, S.; Bürger, M.

2014-10-06

We study by microphotoluminescence the optical properties of single zinc-blende GaN/AlN quantum dots grown by droplet epitaxy. We show evidences of both excitonic and multiexcitonic recombinations in individual quantum dots with radiative lifetimes shorter than 287 ± 8 ps. Owing to large band offsets and a large exciton binding energy, the excitonic recombinations of single zinc-blende GaN/AlN quantum dots can be observed up to 300 K.

Single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts.

PubMed

Bai, Yujie; Luo, Gaixia; Meng, Lijuan; Zhang, Qinfang; Xu, Ning; Zhang, Haiyang; Wu, Xiuqiang; Kong, Fanjie; Wang, Baolin

2018-05-30

Searching for two-dimensional semiconductor materials that are suitable for visible-light photocatalytic water splitting provides a sustainable solution to deal with the future energy crisis and environmental problems. Herein, based on first-principles calculations, single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides are proposed as efficient photocatalysts for water splitting. Stability analyses show that the single-layer ZnMN2 zinc nitrides exhibit energetic and dynamical stability. The electronic properties reveal that all of the single-layer ZnMN2 zinc nitrides are semiconductors. Interestingly, single-layer ZnSnN2 is a direct band gap semiconductor with a desirable band gap (1.74 eV), and the optical adsorption spectrum confirms its optical absorption in the visible light region. The hydrogen evolution reaction (HER) calculations show that the catalytic activity for single-layer ZnMN2 (M = Ge, Sn) is better than that of single-layer ZnSiN2. Furthermore, the band gaps and band edge positions for the single-layer ZnMN2 zinc nitrides can be effectively tuned by biaxial strain. Especially, single-layer ZnGeN2 can be effectively tuned to match better with the redox potentials of water and enhance the light absorption in the visible light region at a tensile strain of 5%, which is confirmed by the corresponding optical absorption spectrum. Our results provide guidance for experimental synthesis efforts and future searches for single-layer materials suitable for photocatalytic water splitting.

Toxic and nontoxic components of botulinum neurotoxin complex are evolved from a common ancestral zinc protein

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

Inui, Ken; Japan Society for the Promotion of Science, 1-8 Chiyoda-ku, Tokyo 102-8472; Sagane, Yoshimasa

2012-03-16

Highlights: Black-Right-Pointing-Pointer BoNT and NTNHA proteins share a similar protein architecture. Black-Right-Pointing-Pointer NTNHA and BoNT were both identified as zinc-binding proteins. Black-Right-Pointing-Pointer NTNHA does not have a classical HEXXH zinc-coordinating motif similar to that found in all serotypes of BoNT. Black-Right-Pointing-Pointer Homology modeling implied probable key residues involved in zinc coordination. -- Abstract: Zinc atoms play an essential role in a number of enzymes. Botulinum neurotoxin (BoNT), the most potent toxin known in nature, is a zinc-dependent endopeptidase. Here we identify the nontoxic nonhemagglutinin (NTNHA), one of the BoNT-complex constituents, as a zinc-binding protein, along with BoNT. A protein structuremore » classification database search indicated that BoNT and NTNHA share a similar domain architecture, comprising a zinc-dependent metalloproteinase-like, BoNT coiled-coil motif and concanavalin A-like domains. Inductively coupled plasma-mass spectrometry analysis demonstrated that every single NTNHA molecule contains a single zinc atom. This is the first demonstration of a zinc atom in this protein, as far as we know. However, the NTNHA molecule does not possess any known zinc-coordinating motif, whereas all BoNT serotypes possess the classical HEXXH motif. Homology modeling of the NTNHA structure implied that a consensus K-C-L-I-K-X{sub 35}-D sequence common among all NTNHA serotype molecules appears to coordinate a single zinc atom. These findings lead us to propose that NTNHA and BoNT may have evolved distinct functional specializations following their branching out from a common ancestral zinc protein.« less

Structural and magnetic properties of Ni1-xZnxFe2O4 synthesized through the sol-gel method

NASA Astrophysics Data System (ADS)

Guan, Beh Hoe; Zahari, Muhammad Hanif; Chuan, Lee Kean

2016-11-01

Modification of crystal structure by means of substitution would result in the modification of the overall physical properties of crystallite materials especially in ferrites. This study aims to investigate the effect of non-magnetic Zn substitution in spinel NiFe2O4 and its direct effect towards its microstructural and magnetic properties. Magnetic nanoparticles of Nickel-Zinc ferrite with the chemical formula, Ni1-xZnxFe2O4 (x=0.00, 0.25, 0.50, 0.75) were synthesized through the sol-gel route. Phase formation and structural properties of the synthesized ferrite were identified through X-ray diffraction (XRD) analysis and transmission electron microscopy (TEM). Magnetic properties such as the magnetic saturation, coercivity and remanence were measured by a vibrating sample magnetometer (VSM). XRD measurements reveals successful synthesis of single-phased Nickel ferrite and Nickel—Zinc ferrite. Both crystallite and grain size shows fluctuation with increasing Zn content. The ferrites were found to be ferrimagnetic in nature and show differing values with different x values.

Sol–gel synthesized zinc oxide nanorods and their structural and optical investigation for optoelectronic application

PubMed Central

2014-01-01

Nanostructured zinc oxide (ZnO) nanorods (NRs) with hexagonal wurtzite structures were synthesized using an easy and low-cost bottom-up hydrothermal growth technique. ZnO thin films were prepared with the use of four different solvents, namely, methanol, ethanol, isopropanol, and 2-methoxyethanol, and then used as seed layer templates for the subsequent growth of the ZnO NRs. The influences of the different solvents on the structural and optical properties were investigated through scanning electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet–visible spectroscopy, and photoluminescence. The obtained X-ray diffraction patterns showed that the synthesized ZnO NRs were single crystals and exhibited a preferred orientation along the (002) plane. In addition, the calculated results from the specific models of the refractive index are consistent with the experimental data. The ZnO NRs that grew from the 2-methoxyethanol seeded layer exhibited the smallest grain size (39.18 nm), largest diffracted intensities on the (002) plane, and highest bandgap (3.21 eV). PMID:25221458

Hierarchical, ultrathin single-crystal nanowires of CdS conveniently produced in laser-induced thermal field

DOE PAGES

Han, Li -Li; Xin, Huolin L.; Kulinich, Sergei A.; ...

2015-07-16

Hierarchical nanowires (HNWs) exhibit unique properties and have wide applications, while often suffering from imperfect structure. We report a facile strategy toward ultrathin CdS HNWs with monocrystal structure, where a continuous-wave (CW) Nd:YAG laser is employed to irradiate an oleic acid (OA) solution containing precursors and a light absorber. The high heating rate and large temperature gradient generated by the CW laser lead to the rapid formation of tiny zinc-blende CdS nanocrystals which then line up into nanowires with the help of OA molecules. Next, the nanowires experience a phase transformation from zinc-blende to wurtzite structure, and the transformation-induced stressmore » creates terraces on their surface, which promotes the growth of side branches and eventually results in monocrystal HNWs with an ultrathin diameter of 24 nm. The one-step synthesis of HNWs is conducted in air and completes in just 40 seconds, thus being very simple and rapid. The prepared CdS HNWs display photocatalytic performance superior to their nanoparticle counterparts, thus showing promise for catalytic applications in the future.« less

Mechanism and degradation kinetics of zinc complex containing isophthalato and 2,2‧-dipyridylamine ligands under different atmospheres

NASA Astrophysics Data System (ADS)

Zdravković, J. D.; Radovanović, L.; Poleti, D.; Rogan, J. R.; Vulić, P. J.; Radovanović, Ž.; Minić, D. M.

2018-06-01

The design of mixed-ligand complexes are of increasing interest from fundamental as well as technological and curative aspects. Having that in mind, we studied zinc complex containing 2,2‧-dipyridylamine (dipya) and dianion of isophthalic acid (ipht), [Zn(dipya)(ipht)]n, as promising precursor for synthesis of nanostructured metal oxide. In that sense, the mechanism and degradation kinetics of [Zn(dipya)(ipht)]n was analyzed under non-isothermal conditions in nitrogen and in air atmospheres. Peak deconvolution of the [Zn(dipya)(ipht)]n decomposition profile, in the form of a derivative thermogram (DTG), in nitrogen atmosphere, revealed the presence of three decomposition steps, while in air five single steps were isolated. In both cases ZnO is formed as residue at 530 °C: pure (in air) or in amorphous matrix (nitrogen). In air we obtained well crystalized ZnO nanospheres (∼25 nm), by thermal treatment in temperature range 370-530 °C showing that this complex could be considered as good precursor for production of nanosized ZnO.

Structural Studies on Intact Clostridium botulinum Neurotoxins Complexed with Inhibitors Leading to Drug Design

DTIC Science & Technology

2008-02-01

via virtual screening. These compounds include small molecules – transition state analogues and benzimidazoles . We have determined the crystal...project period. It has been established that benzimidazole compounds are good zinc chealators and since botulinum neurotoxin catalytic domains are zinc...endopeptidases we first selected a subset of compounds containing benzimidazole moieties. We pulled out nearly 9000 compound containing both

Nitrogen-rich salts based on the energetic [monoaquabis(N,N-bis(1H-tetrazol-5-yl)amine)-zinc(II)] anion: a promising design in the development of new energetic materials.

PubMed

Li, Fugang; Bi, Yangang; Zhao, Wenyuan; Zhang, Tonglai; Zhou, Zunning; Yang, Li

2015-02-16

Nitrogen-rich energetic salts involving various cations (lithium, 1; ammonium, 2; hydrazinium, 3; hydroxylammonium, 4; guanidinium, 5; aminoguanidinium, 6; diaminoguanidinium, 7; and triaminoguanidinium, 8) based on nitrogen-rich anion [Zn(BTA)2(H2O)](2-) (N% = 65.37, BTA = N,N-bis[1H-tetrazol-5-yl]amine anion) were synthesized with a simple method. The crystal structures of all compounds except 1, 2, and 6 were determined by single-crystal X-ray diffraction and fully characterized by elemental analysis and FT-IR spectroscopy. The thermal stabilities were investigated by differential scanning calorimetry (DSC). The DSC results show that all compounds exhibit high thermal stabilities (decomposition temperature >200 °C). Additionally, the heats of formation were calculated on the basis of the experimental constant-volume energies of combustion measured by using bomb calorimetry. Lastly, the sensitivities toward impact and friction were assessed according to Bundesamt für Materialforschung (BAM) standard methods.

Co3(PO4)2·4H2O

PubMed Central

Lee, Young Hoon; Clegg, Jack K.; Lindoy, Leonard F.; Lu, G. Q. Max; Park, Yu-Chul; Kim, Yang

2008-01-01

Single crystals of Co3(PO4)2·4H2O, tricobalt(II) bis­[ortho­phosphate(V)] tetra­hydrate, were obtained under hydro­thermal conditions. The title compound is isotypic with its zinc analogue Zn3(PO4)2·4H2O (mineral name hopeite) and contains two independent Co2+ cations. One Co2+ cation exhibits a slightly distorted tetra­hedral coordination, while the second, located on a mirror plane, has a distorted octa­hedral coordination environment. The tetra­hedrally coordinated Co2+ is bonded to four O atoms of four PO4 3− anions, whereas the six-coordinate Co2+ is cis-bonded to two phosphate groups and to four O atoms of four water mol­ecules (two of which are located on mirror planes), forming a framework structure. In addition, hydrogen bonds of the type O—H⋯O are present throughout the crystal structure. PMID:21200978

Structural basis for DNA binding by replication initiator Mcm10

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

Warren, Eric M.; Vaithiyalingam, Sivaraja; Haworth, Justin

2009-06-30

Mcm10 is an essential eukaryotic DNA replication protein required for assembly and progression of the replication fork. The highly conserved internal domain (Mcm10-ID) has been shown to physically interact with single-stranded (ss) DNA, DNA polymerase alpha, and proliferating cell nuclear antigen (PCNA). The crystal structure of Xenopus laevis Mcm10-ID presented here reveals a DNA binding architecture composed of an oligonucleotide/oligosaccharide-fold followed in tandem by a variant and highly basic zinc finger. NMR chemical shift perturbation and mutational studies of DNA binding activity in vitro reveal how Mcm10 uses this unique surface to engage ssDNA. Corresponding mutations in Saccharomyces cerevisiae resultmore » in increased sensitivity to replication stress, demonstrating the functional importance of DNA binding by this region of Mcm10 to replication. In addition, mapping Mcm10 mutations known to disrupt PCNA, polymerase alpha, and DNA interactions onto the crystal structure provides insight into how Mcm10 might coordinate protein and DNA binding within the replisome.« less

Potassium acceptor doping of ZnO crystals

NASA Astrophysics Data System (ADS)

Parmar, Narendra S.; Corolewski, Caleb D.; McCluskey, Matthew D.; Lynn, K. G.

2015-05-01

ZnO bulk single crystals were doped with potassium by diffusion at 950°C. Positron annihilation spectroscopy confirms the filling of zinc vacancies and a different trapping center for positrons. Secondary ion mass spectroscopy measurements show the diffusion of potassium up to 10 μm with concentration ˜1 × 1016 cm-3. IR measurements show a local vibrational mode (LVM) at 3226 cm-1, at a temperature of 9 K, in a potassium doped sample that was subsequently hydrogenated. The LVM is attributed to an O-H bond-stretching mode adjacent to a potassium acceptor. When deuterium substitutes for hydrogen, a peak is observed at 2378 cm-1. The O-H peak is much broader than the O-D peak, perhaps due to an unusually low vibrational lifetime. The isotopic frequency ratio is similar to values found in other hydrogen complexes. Potassium doping increases the resistivity up to 3 orders of magnitude at room temperature. The doped sample has a donor level at 0.30 eV.

Effect of Zn and Te beam intensity upon the film quality of ZnTe layers on severely lattice mismatched sapphire substrates by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Nakasu, Taizo; Sun, W.; Kobayashi, M.; Asahi, T.

2017-06-01

Zinc telluride layers were grown on highly-lattice-mismatched sapphire substrates by molecular beam epitaxy, and their crystallographic properties were studied by means of X-ray diffraction pole figures. The crystal quality of the ZnTe thin film was further studied by scanning electron microscopy, X-ray rocking curves and low-temperature photoluminescence measurements. These methods show that high-crystallinity (111)-oriented single domain ZnTe layers with the flat surface and good optical properties are realized when the beam intensity ratio of Zn and Te beams is adjusted. The migration of Zn and Te was inhibited by excess surface material and cracks were appeared. In particular, excess Te inhibited the formation of a high-crystallinity ZnTe film. The optical properties of the ZnTe layer revealed that the exciton-related features were dominant, and therefore the film quality was reasonably high even though the lattice constants and the crystal structures were severely mismatched.

Fluorescence properties of Eu3+ ions doped borate and fluoroborate glasses containing lithium, zinc and lead.

PubMed

Venkatramu, V; Babu, P; Jayasankar, C K

2006-02-01

The influence of glass composition on the fluorescence properties of Eu3+ ions doped borate and fluoroborate glasses modified with Li+, Zn2+ and Pb2+ cations have been investigated. The magnitude of splittings of 7F1 levels are analyzed using crystal-field (CF) analysis. The relative intensities of 5D0 --> 7F2 to 5D0 --> 7F1 transitions, crystal-field strength parameters and decay times of the 5D0 level have been determined and are found to be lower for Pb based glasses than those of Zn/Li based glasses. The lifetimes of 5D0 level are found to increase when borate glasses are modified with pure fluorides than with oxides and oxyfluorides. The fluorescence decay of 5D0 level fits perfect single exponential in the Eu3+:glass systems studied which indicates the absence of energy transfer between Eu3+ ions in these glasses.

Threshold pressure for mechanoluminescence of macrocrystals, microcrystals and nanocrystals of doped zinc sulphide

NASA Astrophysics Data System (ADS)

Chandra, B. P.; Chandra, V. K.; Jha, Piyush; Sonwane, V. D.

2016-06-01

The threshold pressure for elastico-mechanoluminescence (EML) of ZnS:Mn macrocrystals is 20 MPa, and ZnS:Cu,Al macrocrystals do not show ML during elastic deformation. However, the threshold pressure for EML of ZnS:Mn and ZnS:Cu,Cl microcrystals and nanocrystals is nearly 1 MPa. Thus, it seems that high concentration of defects in microcrystalline and nanocrystalline ZnS:Mn and ZnS:Cu,Cl produces disorder and distortion in lattice and changes the local crystal-structure near impurities, and consequently, the enhanced piezoelectric constant of local region produces EML for low value of applied pressure. The threshold pressure for the ML of ZnS:Mn and ZnS:Cu,Al single macrocrystals is higher because such crystals possess comparatively less number of defects near the impurities where the phase-transition is not possible and their ML is caused for high value of stress because the bulk piezoelectric constant is less. Thus, size-dependent threshold pressure for ML supports the origin of EML from piezoelectricity in local region of the crystals. The finding of present investigation may be useful in tailoring phosphors emitting intense EML of different colours.

Zinc-substituted hydroxyapatite: a biomaterial with enhanced bioactivity and antibacterial properties.

PubMed

Thian, E S; Konishi, T; Kawanobe, Y; Lim, P N; Choong, C; Ho, B; Aizawa, M

2013-02-01

Hydroxyapatite (HA) is a synthetic biomaterial and has been found to promote new bone formation when implanted in a bone defect site. However, its use is often limited due to its slow osteointegration rate and low antibacterial activity, particularly where HA has to be used for long term biomedical applications. This work will describe the synthesis and detailed characterization of zinc-substituted HA (ZnHA) as an alternative biomaterial to HA. ZnHA containing 1.6 wt% Zn was synthesized via a co-precipitation reaction between calcium hydroxide, orthophosphoric acid and zinc nitrate hexahydrate. Single-phase ZnHA particles with a rod-like morphology measuring ~50 nm in length and ~15 nm in width, were obtained and characterized using transmission electron microscopy and X-ray diffraction. The substitution of Zn into HA resulted in a decrease in both the a- and c-axes of the unit cell parameters, thereby causing the HA crystal structure to alter. In vitro cell culture work showed that ZnHA possessed enhanced bioactivity since an increase in the growth of human adipose-derived mesenchymal stem cells along with the bone cell differentiation markers, were observed. In addition, antibacterial work demonstrated that ZnHA exhibited antimicrobial capability since there was a significant decrease in the number of viable Staphylococcus aureus bacteria after in contact with ZnHA.

Surface treatment and protection method for cadmium zinc telluride crystals

DOEpatents

Wright, Gomez W.; James, Ralph B.; Burger, Arnold; Chinn, Douglas A.

2003-01-01

A method for treatment of the surface of a CdZnTe (CZT) crystal that provides a native dielectric coating to reduce surface leakage currents and thereby, improve the resolution of instruments incorporating detectors using CZT crystals. A two step process is disclosed, etching the surface of a CZT crystal with a solution of the conventional bromine/methanol etch treatment, and after attachment of electrical contacts, passivating the CZT crystal surface with a solution of 10 w/o NH.sub.4 F and 10 w/o H.sub.2 O.sub.2 in water.

Differing roles for zinc fingers in DNA recognition: Structure of a six-finger transcription factor IIIA complex

PubMed Central

Nolte, Robert T.; Conlin, Rachel M.; Harrison, Stephen C.; Brown, Raymond S.

1998-01-01

The crystal structure of the six NH2-terminal zinc fingers of Xenopus laevis transcription factor IIIA (TFIIIA) bound with 31 bp of the 5S rRNA gene promoter has been determined at 3.1 Å resolution. Individual zinc fingers are positioned differently in the major groove and across the minor groove of DNA to span the entire length of the duplex. These results show how TFIIIA can recognize several separated DNA sequences by using fewer fingers than necessary for continuous winding in the major groove. PMID:9501194

Effect of Microwave Radiation Power on the Size of Aggregates of ZnO NPs Prepared Using Microwave Solvothermal Synthesis

PubMed Central

Chudoba, Tadeusz; Gierlotka, Stanisław; Lojkowski, Witold

2018-01-01

This paper reports the possibility of changing the size of zinc oxide nanoparticles (ZnO NPs) aggregates through a change of synthesis parameters. The effect of the changed power of microwave heating on the properties of ZnO NPs obtained by the microwave solvothermal synthesis from zinc acetate dissolved in ethylene glycol was tested for the first time. It was found that the size of ZnO aggregates ranged from 60 to 120 nm depending on the power of microwave radiation used in the synthesis of ZnO NPs. The increase in the microwave radiation power resulted in the reduction of the total synthesis time with simultaneous preservation of the constant size and shape of single ZnO NPs, which were synthesized at a pressure of 4 bar. All the obtained ZnO NPs samples were composed of homogeneous spherical particles that were single crystals with an average size of 27 ± 3 nm with a developed specific surface area of 40 m2/g and the skeleton density of 5.18 ± 0.03 g/cm3. A model of a mechanism explaining the correlation between the size of aggregates and the power of microwaves was proposed. This method of controlling the average size of ZnO NPs aggregates is presented for the first time and similar investigations are not found in the literature. PMID:29783651

Structural Characterization Studies on Semiconducting ZnSnN 2 Films using Synchrotron X-ray Diffraction

NASA Astrophysics Data System (ADS)

Senabulya, Nancy

This work is motivated by the need for new visible frequency direct bandgap semiconductor materials that are earth abundant and low-cost to meet the increasing demand for optoelectronic device applications such as solid state lighting and photovoltaics. Zinc-Tin-Nitride (ZnSnN2), a member of the II-IV nitride semiconductor family has been proposed as an alternative to the more common III-nitride semiconductors for use in optoelectronic devices. This material has been synthesized under optimized conditions using plasma assisted molecular beam epitaxy. Though a lot of research has recently been done computationally to predict the electronic and structural properties of ZnSnN2, experimental verification of these theories in single crystal thin films is lacking and warrants investigation because the accurate determination of the crystal structure of ZnSnN2 is a fundamental prerequisite for controlling and optimizing optoelectronic properties. In this synchrotron x-ray diffraction study, we present experimental validation, through unit cell refinement and 3d reciprocal space maps, of the crystal structure of single domain ZnSnN2 films deposited on (111) Yttria stabilized zirconia (YSZ) and (001) Lithium gallate (LGO) substrates. We find that ZnSnN2 films grown on (111) YSZ can attain both the theoretically predicted disordered wurtzite and ordered orthorhombic Pna21 structures under carefully controlled MBE growth conditions, while films grown on (001) LGO have the ordered Pn21a orthorhombic crystal structure. Through a systematic annealing study, a temperature induced first order structural phase transition from the wurtzite to orthorhombic phase is realized, characterized by the appearance of superstructure reflections in.

Effect of microstructure on the zinc phosphate conversion coatings on magnesium alloy AZ91

NASA Astrophysics Data System (ADS)

Van Phuong, Nguyen; Moon, Sungmo; Chang, Doyon; Lee, Kyu Hwan

2013-01-01

The effect of the microstructure, particularly of β-Mg17Al12 phase, on the formation and growth of zinc phosphate conversion coatings on magnesium alloy AZ91 (AZ91) was studied. The zinc phosphate coatings were formed on AZ91 with different microstructures produced by heat treatment. The effect of the microstructure on the zinc phosphate coatings were examined using optical microscope (OM), X-ray diffraction (XRD), coatings weight and etching weight balances, scanning electron microscopy (SEM) and salt immersion test. Results showed that as-cast AZ91 contained a high volume fraction of the β-Mg17Al12 phase and it was dissolved into α-Mg phase during heat treatment at 400 °C. The β-phase became center for hydrogen evolution during phosphating reaction (cathodic sites). The decreased volume fraction of the β-phase caused decreasing both coatings weight and etching weight of the phosphating process. However, it increased the crystal size of the coatings and improved corrosion resistance of AZ91 by immersing in 0.5 M NaCl solution. Results also showed that the structure of the zinc phosphate conversion on AZ91 consisted of two layers: an outer crystal Zn3(PO4)2·4H2O (hopeite) and an inner which was mainly composed of MgZn2(PO4)2 and Mg3(PO4)2. A mechanism for the formation of two layers of the coatings was also proposed in this study.

Electronic characterization of defects in narrow gap semiconductors: Comparison of electronic energy levels and formation energies in mercury cadmium telluride, mercury zinc telluride, and mercury zinc selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.; Li, Wei-Gang

1995-01-01

The project has evolved to that of using Green's functions to predict properties of deep defects in narrow gap materials. Deep defects are now defined as originating from short range potentials and are often located near the middle of the energy gap. They are important because they affect the lifetime of charge carriers and hence the switching time of transistors. We are now moving into the arena of predicting formation energies of deep defects. This will also allow us to make predictions about the relative concentrations of the defects that could be expected at a given temperature. The narrow gap materials mercury cadmium telluride (MCT), mercury zinc telluride (MZT), and mercury zinc selenide (MZS) are of interest to NASA because they have commercial value for infrared detecting materials, and because there is a good possibility that they can be grown better in a microgravity environment. The uniform growth of these crystals on earth is difficult because of convection (caused by solute depletion just ahead of the growing interface, and also due to thermal gradients). In general it is very difficult to grow crystals with both radial and axial homogeneity.

Mononuclear zinc(II) complexes of 2-((2-(piperazin-1-yl)ethylimino)methyl)-4-substituted phenols: Synthesis, structural characterization, DNA binding and cheminuclease activities

NASA Astrophysics Data System (ADS)

Ravichandran, J.; Gurumoorthy, P.; Karthick, C.; Kalilur Rahiman, A.

2014-03-01

Four new zinc(II) complexes [Zn(HL1-4)Cl2] (1-4), where HL1-4 = 2-((2-(piperazin-1-yl)ethylimino)methyl)-4-substituted phenols, have been isolated and fully characterized using various spectro-analytical techniques. The X-ray crystal structure of complex 4 shows the distorted trigonal-bipyramidal coordination geometry around zinc(II) ion. The crystal packing is stabilized by intermolecular NH⋯O hydrogen bonding interaction. The complexes display no d-d electronic band in the visible region due to d10 electronic configuration of zinc(II) ion. The electrochemical properties of the synthesized ligands and their complexes exhibit similar voltammogram at reduction potential due to electrochemically innocent Zn(II) ion, which evidenced that the electron transfer is due to the nature of the ligand. Binding interaction of complexes with calf thymus DNA was studied by UV-Vis absorption titration, viscometric titration and cyclic voltammetry. All complexes bind with CT DNA by intercalation, giving the binding affinity in the order of 2 > 1 ≫ 3 > 4. The prominent cheminuclease activity of complexes on plasmid DNA (pBR322 DNA) was observed in the absence and presence of H2O2. Oxidative pathway reveals that the underlying mechanism involves hydroxyl radical.

Microcrystalline sphalerite in resin globules suspended in Lake Kivu, East Africa

USGS Publications Warehouse

Degens, E.T.; Okada, H.; Honjo, S.; Hathaway, J.C.

1972-01-01

The origin and chemical nature of micron-sized spheres found as suspended particles in Lake Kivu are examined. It can be shown that the hollow spheres, with a wall thickness of 500 A??, consist of a complex polymeric resinous material which has little functionality, except for hydroxyl groups. The spheres arise in the process of degassing of water samples at depth. Tiny gas bubbles, about 1 micron in size, act as scavengers of dissolved resinous material. The newly created resinous membrane promotes the selective coordination of zinc dissolved in the water column. In the prevailing H2S regime, formation of sphalerite crystals in induced. The size range of the crystals, 5 to 50 A??, corresponds to 1 to 10 unit cells and suggests that the resinous membrane also acts as a template in sphalerite growth processes. The sources of the zinc and dissolved gases (CO2, CH4, H2S) are hydrothermal springs seeping from the lake bottom into the basin. Water discharge is substantial; about 100 years are required to fill the lake to its present level (ca. 550 km3 water). The average Kivu water contains 2 ppm zinc. Thus, 1 million tons of zinc are contained in Lake Kivu in the form of sphalerite. ?? 1972 Springer-Verlag.

Hyper-dendritic nanoporous zinc foam anodes

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

Chamoun, Mylad; Hertzberg, Benjamin J.; Gupta, Tanya

The low cost, significant reducing potential, and relative safety of the zinc electrode is a common hope for a reductant in secondary batteries, but it is limited mainly to primary implementation due to shape change. In this work we exploit such shape change for the benefit of static electrodes through the electrodeposition of hyper-dendritic nanoporous zinc foam. Electrodeposition of zinc foam resulted in nanoparticles formed on secondary dendrites in a three-dimensional network with a particle size distribution of 54.1 - 96.0 nm. The nanoporous zinc foam contributed to highly oriented crystals, high surface area and more rapid kinetics in contrastmore » to conventional zinc in alkaline mediums. The anode material presented had a utilization of ~ 88% at full depth-of-discharge at various rates indicating a superb rate-capability. The rechargeability of Zn⁰/Zn²⁺ showed significant capacity retention over 100 cycles at a 40% depth-of-discharge to ensure that the dendritic core structure was imperforated. The dendritic architecture was densified upon charge-discharge cycling and presented superior performance compared to bulk zinc electrodes.« less

Hyper-dendritic nanoporous zinc foam anodes

DOE PAGES

Chamoun, Mylad; Hertzberg, Benjamin J.; Gupta, Tanya; ...

2015-04-24

The low cost, significant reducing potential, and relative safety of the zinc electrode is a common hope for a reductant in secondary batteries, but it is limited mainly to primary implementation due to shape change. In this work we exploit such shape change for the benefit of static electrodes through the electrodeposition of hyper-dendritic nanoporous zinc foam. Electrodeposition of zinc foam resulted in nanoparticles formed on secondary dendrites in a three-dimensional network with a particle size distribution of 54.1 - 96.0 nm. The nanoporous zinc foam contributed to highly oriented crystals, high surface area and more rapid kinetics in contrastmore » to conventional zinc in alkaline mediums. The anode material presented had a utilization of ~ 88% at full depth-of-discharge at various rates indicating a superb rate-capability. The rechargeability of Zn⁰/Zn²⁺ showed significant capacity retention over 100 cycles at a 40% depth-of-discharge to ensure that the dendritic core structure was imperforated. The dendritic architecture was densified upon charge-discharge cycling and presented superior performance compared to bulk zinc electrodes.« less

Synthesis and molecular structure of a zinc complex of the vitamin K3 analogue phthiocol

NASA Astrophysics Data System (ADS)

Kathawate, Laxmi; Sproules, Stephen; Pawar, Omkar; Markad, Ganesh; Haram, Santosh; Puranik, Vedavati; Salunke-Gawali, Sunita

2013-09-01

The complex [Zn(phthiocol)2(H2O)2]; 1, where phthiocol is 2-hydroxy-3-methyl-1,4-naphthoquinone, has been synthesized and characterized by elemental analysis, FT-IR, 1H NMR, UV-vis spectroscopy, thermogravimetric (TG) analysis, electrochemical and single crystal X-ray diffraction studies. The νCO stretch shifts to lower frequencies upon complexation of phthiocol to Zn2+. 1H NMR spectra show an upfield shift of the benzenoid ring protons in 1. There is a bathochromic shift of the LMCT band in the UV-vis spectra of 1. Single crystal X-ray structure of 1 show distorted octahedral geometry around Zn2+. Two phthiocol ligands are in plane with the metal, while water molecules are trans to this plane. Coordination of deprotonated phthiocol ligands is 'trans, trans' to Zn2+. Intra as well as intermolecular interactions are observed in 1. Molecules of 1 show three dimensional network through CH⋯O and OH⋯O interactions. Additional anodic peaks are observed in cyclic voltammogram of phthiocol ligand due to oxidation of reduced species formed during reduction. One-electron reduction of 1 is shown to be reversible and DFT studies define this redox event as ligand-centered.

21 CFR 522.2112 - Sometribove zinc suspension.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 6 2011-04-01 2011-04-01 false Sometribove zinc suspension. 522.2112 Section 522....2112 Sometribove zinc suspension. (a) Specifications. Each single-dose syringe contains 500 milligrams (mg) sometribove zinc in a prolonged-release suspension. (b) Sponsor. See No. 000986 in § 510.600(c...

Crystal structure of Yersinia pestis virulence factor YfeA reveals two polyspecific metal-binding sites

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

Radka, Christopher D.; DeLucas, Lawrence J.; Wilson, Landon S.

2017-06-30

Gram-negative bacteria use siderophores, outer membrane receptors, inner membrane transporters and substrate-binding proteins (SBPs) to transport transition metals through the periplasm. The SBPs share a similar protein fold that has undergone significant structural evolution to communicate with a variety of differentially regulated transporters in the cell. InYersinia pestis, the causative agent of plague, YfeA (YPO2439, y1897), an SBP, is important for full virulence during mammalian infection. To better understand the role of YfeA in infection, crystal structures were determined under several environmental conditions with respect to transition-metal levels. Energy-dispersive X-ray spectroscopy and anomalous X-ray scattering data show that YfeA ismore » polyspecific and can alter its substrate specificity. In minimal-media experiments, YfeA crystals grown after iron supplementation showed a threefold increase in iron fluorescence emission over the iron fluorescence emission from YfeA crystals grown from nutrient-rich conditions, and YfeA crystals grown after manganese supplementation during overexpression showed a fivefold increase in manganese fluorescence emission over the manganese fluorescence emission from YfeA crystals grown from nutrient-rich conditions. In all experiments, the YfeA crystals produced the strongest fluorescence emission from zinc and could not be manipulated otherwise. Additionally, this report documents the discovery of a novel surface metal-binding site that prefers to chelate zinc but can also bind manganese. Flexibility across YfeA crystal forms in three loops and a helix near the buried metal-binding site suggest that a structural rearrangement is required for metal loading and unloading.« less

Potentiometric Zinc Ion Sensor Based on Honeycomb-Like NiO Nanostructures

PubMed Central

Abbasi, Mazhar Ali; Ibupoto, Zafar Hussain; Hussain, Mushtaque; Khan, Yaqoob; Khan, Azam; Nur, Omer; Willander, Magnus

2012-01-01

In this study honeycomb-like NiO nanostructures were grown on nickel foam by a simple hydrothermal growth method. The NiO nanostructures were characterized by field emission electron microscopy (FESEM), high resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD) techniques. The characterized NiO nanostructures were uniform, dense and polycrystalline in the crystal phase. In addition to this, the NiO nanostructures were used in the development of a zinc ion sensor electrode by functionalization with the highly selective zinc ion ionophore 12-crown-4. The developed zinc ion sensor electrode has shown a good linear potentiometric response for a wide range of zinc ion concentrations, ranging from 0.001 mM to 100 mM, with sensitivity of 36 mV/decade. The detection limit of the present zinc ion sensor was found to be 0.0005 mM and it also displays a fast response time of less than 10 s. The proposed zinc ion sensor electrode has also shown good reproducibility, repeatability, storage stability and selectivity. The zinc ion sensor based on the functionalized NiO nanostructures was also used as indicator electrode in potentiometric titrations and it has demonstrated an acceptable stoichiometric relationship for the determination of zinc ion in unknown samples. The NiO nanostructures-based zinc ion sensor has potential for analysing zinc ion in various industrial, clinical and other real samples. PMID:23202217

Effect of modifying agents on the hydrophobicity and yield of zinc borate synthesized by zinc oxide

NASA Astrophysics Data System (ADS)

Acarali, Nil Baran; Bardakci, Melek; Tugrul, Nurcan; Derun, Emek Moroydor; Piskin, Sabriye

2013-06-01

The aim of this study was to synthesize zinc borate using zinc oxide, reference boric acid, and reference zinc borate (reference ZB) as the seed, and to investigate the effects of modifying agents and reaction parameters on the hydrophobicity and yield, respectively. The reaction parameters include reaction time (1-5 h), reactant ratio (H3BO3/ZnO by mass: 2-5), seed ratio (seed crystal/(H3BO3+ZnO) by mass: 0-2wt%), reaction temperature (50-120°C), cooling temperature (10-80°C), and stirring rate (400-700 r/min); the modifying agents involve propylene glycol (PG, 0-6wt%), kerosene (1wt%-6wt%), and oleic acid (OA, 1wt%-6wt%) with solvents (isopropyl alcohol (IPA), ethanol, and methanol). The results of reaction yield obtained from either magnetically or mechanically stirred systems were compared. Zinc borate produced was characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), and contact angle tests to identify the hydrophobicity. In conclusion, zinc borate is synthesized successfully under the optimized reaction conditions, and the different modifying agents with various solvents affect the hydrophobicity of zinc borate.

Dependence of Internal Crystal Structures of InAs Nanowires on Electrical Characteristics of Field Effect Transistors

NASA Astrophysics Data System (ADS)

Han, Sangmoon; Choi, Ilgyu; Lee, Kwanjae; Lee, Cheul-Ro; Lee, Seoung-Ki; Hwang, Jeongwoo; Chung, Dong Chul; Kim, Jin Soo

2018-02-01

We report on the dependence of internal crystal structures on the electrical properties of a catalyst-free and undoped InAs nanowire (NW) formed on a Si(111) substrate by metal-organic chemical vapor deposition. Cross-sectional transmission electron microscopy images, obtained from four different positions of a single InAs NW, indicated that the wurtzite (WZ) structure with stacking faults was observed mostly in the bottom region of the NW. Vertically along the InAs NW, the amount of stacking faults decreased and a zinc-blende (ZB) structure was observed. At the top of the NW, the ZB structure was prominently observed. The resistance and resistivity of the top region of the undoped InAs NW with the ZB structure were measured to be 121.5 kΩ and 0.19 Ω cm, respectively, which are smaller than those of the bottom region with the WZ structure, i.e., 251.8 kΩ and 0.39 Ω cm, respectively. The reduction in the resistance of the top region of the NW is attributed to the improvement in the crystal quality and the change in the ZB crystal structure. For a field effect transistor with an undoped InAs NW channel, the drain current versus drain-source voltage characteristic curves under various negative gate-source voltages were successfully observed at room temperature.

Waveguide structures in anisotropic nonlinear crystals

NASA Astrophysics Data System (ADS)

Li, Da; Hong, Pengda; Meissner, Helmuth E.

2017-02-01

We report on the design and manufacturing parameters of waveguiding structures of anisotropic nonlinear crystals that are employed for harmonic conversions, using Adhesive-Free Bonding (AFB®). This technology enables a full range of predetermined refractive index differences that are essential for the design of single mode or low-mode propagation with high efficiency in anisotropic nonlinear crystals which in turn results in compact frequency conversion systems. Examples of nonlinear optical waveguides include periodically bonded walk-off corrected nonlinear optical waveguides and periodically poled waveguide components, such as lithium triborate (LBO), beta barium borate (β-BBO), lithium niobate (LN), potassium titanyl phosphate (KTP), zinc germanium phosphide (ZGP) and silver selenogallate (AGSE). Simulation of planar LN waveguide shows that when the electric field vector E lies in the k-c plane, the power flow is directed precisely along the propagation direction, demonstrating waveguiding effect in the planar waveguide. Employment of anisotropic nonlinear optical waveguides, for example in combination with AFB® crystalline fiber waveguides (CFW), provides access to the design of a number of novel high power and high efficiency light sources spanning the range of wavelengths from deep ultraviolet (as short as 200 nm) to mid-infrared (as long as about 18 μm). To our knowledge, the technique is the only generally applicable one because most often there are no compatible cladding crystals available to nonlinear optical cores, especially not with an engineer-able refractive index difference and large mode area.

On the active site of mononuclear B1 metallo β-lactamases: a computational study

NASA Astrophysics Data System (ADS)

Sgrignani, Jacopo; Magistrato, Alessandra; Dal Peraro, Matteo; Vila, Alejandro J.; Carloni, Paolo; Pierattelli, Roberta

2012-04-01

Metallo-β-lactamases (MβLs) are Zn(II)-based bacterial enzymes that hydrolyze β-lactam antibiotics, hampering their beneficial effects. In the most relevant subclass (B1), X-ray crystallography studies on the enzyme from Bacillus Cereus point to either two zinc ions in two metal sites (the so-called `3H' and `DCH' sites) or a single Zn(II) ion in the 3H site, where the ion is coordinated by Asp120, Cys221 and His263 residues. However, spectroscopic studies on the B1 enzyme from B. Cereus in the mono-zinc form suggested the presence of the Zn(II) ion also in the DCH site, where it is bound to an aspartate, a cysteine, a histidine and a water molecule. A structural model of this enzyme in its DCH mononuclear form, so far lacking, is therefore required for inhibitor design and mechanistic studies. By using force field based and mixed quantum-classical (QM/MM) molecular dynamics (MD) simulations of the protein in aqueous solution we constructed such structural model. The geometry and the H-bond network at the catalytic site of this model, in the free form and in complex with two common β-lactam drugs, is compared with experimental and theoretical findings of CphA and the recently solved crystal structure of new B2 MβL from Serratia fonticola (Sfh-I). These are MβLs from the B2 subclass, which features an experimentally well established mono-zinc form, in which the Zn(II) is located in the DCH site. From our simulations the ɛɛδ and δɛδ protomers emerge as possible DCH mono-zinc reactive species, giving a novel contribution to the discussion on the MβL reactivity and to the drug design process.

Two Zn coordination polymers with meso-helical chains based on mononuclear or dinuclear cluster units

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

Qin, Ling, E-mail: qinling@hfut.edu.cn; Jiangsu Engineering Technology Research Center of Environmental Cleaning Materials; State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093

2016-07-15

Two zinc coordination polymers {[Zn_2(TPPBDA)(oba)_2]·DMF·1.5H_2O}{sub n} (1), {[Zn(TPPBDA)_1_/_2(tpdc)]·DMF}{sub n} (2) have been synthesized by zinc metal salt, nanosized tetradentate pyridine ligand with flexible or rigid V-shaped carboxylate co-ligands. These complexes were characterized by elemental analyses and X-ray single-crystal diffraction analyses. Compound 1 is a 2-fold interpenetrated 3D framework with [Zn{sub 2}(CO{sub 2}){sub 4}] clusters. Compound 2 can be defined as a five folded interpenetrating bbf topology with mononuclear Zn{sup 2+}. These mononuclear or dinuclear cluster units are linked by mix-ligands, resulting in various degrees of interpenetration. In addition, the photoluminescent properties for TPPBDA ligand under different state and coordination polymersmore » have been investigated in detail. - Graphical abstract: Two zinc coordination polymers have been synthesized by zinc metal salt, nanosized tetradentate pyridine ligand with flexible or rigid V-shaped carboxylate co-ligands. Compound 1 is a 2-fold interpenetrated 3D framework with [Zn{sub 2}(CO{sub 2}){sub 4}] clusters. Compound 2 can be defined as a five folded interpenetrating bbf topology with mononuclear Zn{sup 2+}. In addition, the photoluminescent properties for TPPBDA ligand under different status and coordination polymers have been investigated in detail. Display Omitted - Highlights: • Two Zn coordination polymers based on mononuclear or dinuclear cluster units have been synthesized. • Compound 1 is a 2-fold interpenetrated 3D framework with [Zn{sub 2}(CO{sub 2}){sub 4}] clusters. • Compound 2 is a five folded interpenetrating bbf topology with mononuclear Zn{sup 2+}. • The photoluminescent properties for TPPBDA with different state and two coordination polymers have been investigated.« less

Shape based virtual screening and molecular docking towards designing novel pancreatic lipase inhibitors

PubMed Central

Veeramachaneni, Ganesh Kumar; Raj, K Kranthi; Chalasani, Leela Madhuri; Annamraju, Sai Krishna; JS, Bondili; Talluri, Venkateswara Rao

2015-01-01

Increase in obesity rates and obesity associated health issues became one of the greatest health concerns in the present world population. With alarming increase in obese percentage there is a need to design new drugs related to the obesity targets. Among the various targets linked to obesity, pancreatic lipase was one of the promising targets for obesity treatment. Using the in silico methods like structure based virtual screening, QikProp, docking studies and binding energy calculations three molecules namely zinc85531017, zinc95919096 and zinc33963788 from the natural database were reported as the potential inhibitors for the pancreatic lipase. Among them zinc95919096 presented all the interactions matching to both standard and crystal ligand and hence it can be further proceeded to drug discovery process. PMID:26770027

Steric Effects on the Binding of Phosphate and Polyphosphate Anions by Zinc(II) and Copper(II) Dinuclear Complexes of m-Xylyl-bis-cyclen.

PubMed

Esteves, Catarina V; Esteban-Gómez, David; Platas-Iglesias, Carlos; Tripier, Raphaël; Delgado, Rita

2018-05-11

The triethylbenzene-bis-cyclen (cyclen = 1,4,7,10-tetraazacyclododecane) compound (tbmce) was designed with an imposed structural rigidity at the m-xylyl spacer to be compared to a less restrained and known parent compound (bmce). The framework of both compounds differs only in the substituents of the m-xylyl spacer. The study was centered in the differences observed in the acid-base reactions of both compounds, their copper(II) and zinc(II) complexation behaviors, as well as in the uptake of phosphate and polyphosphate anions (HPPi 3- , ATP 4- , ADP 3- , AMP 2- , PhPO 4 2- , and HPO 4 2- ). On the one hand, the acid-base reactions showed lower values for the third and fourth protonation constants of tbmce than for bmce, suggesting that the ethyl groups of the spacer in tbmce force the two cyclen units to more conformational restricted positions. On the other hand, the stability constant values for copper(II) and zinc(II) complexes revealed that bmce is a better chelator than tbmce pointing out to additional conformational restraints imposed by the triethylbenzene spacer. The binding studies of phosphates by the dinuclear copper(II) and zinc(II) complexes showed much smaller effective association constants for the dicopper complexes. Single-crystal X-ray and computational (density functional theory) studies suggest that anion binding promotes the formation of tetranuclear entities in which anions are bridging the metal centers. Our studies also revealed the dinuclear zinc(II) complex of bmce as a promising receptor for phosphate anions, with the largest effective association constant of 5.94 log units being observed for the formation of [Zn 2 bmce(HPPi)] + . Accordingly, a colorimetric study via an indicator displacement assay to detect phosphates in aqueous solution found that the [Zn 2 bmce] 4+ complex acts as the best receptor for pyrophosphate displaying a detection limit of 2.5 nM by changes visible to naked eye.

A boron and gallium co-doped ZnO intermediate layer for ZnO/Si heterojunction diodes

NASA Astrophysics Data System (ADS)

Lu, Yuanxi; Huang, Jian; Li, Bing; Tang, Ke; Ma, Yuncheng; Cao, Meng; Wang, Lin; Wang, Linjun

2018-01-01

ZnO (Zinc oxide)/Si (Silicon) heterojunctions were prepared by depositing n-type ZnO films on p-type single crystal Si substrates using magnetron sputtering. A boron and gallium co-doped ZnO (BGZO) high conductivity intermediate layer was deposited between aurum (Au) electrodes and ZnO films. The influence of the BGZO layer on the properties of Au/ZnO contacts and the performance of ZnO/Si heterojunctions was investigated. The results show an improvement in contact resistance by introducing the BGZO layer. Compared with the ZnO/Si heterojunction, the BGZO/ZnO/Si heterojunction exhibits a larger forward current, a smaller turn-on voltage and higher ratio of ultraviolet (UV) photo current/dark current.

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

Ishiyama, Takeshi, E-mail: ishiyama@ee.tut.ac.jp; Nakane, Takaya, E-mail: ishiyama@ee.tut.ac.jp; Fujii, Tsutomu, E-mail: ishiyama@ee.tut.ac.jp

Arrays of single-crystal zinc oxide (ZnO) nanowires have been synthesized on silicon substrates by vapor-liquid-solid growth techniques. The effect of growth conditions including substrate temperature and Ar gas flow rate on growth properties of ZnO nanowire arrays were studied. Structural and optical characterization was performed using scanning electron microscopy (SEM) and photoluminescence (PL) spectroscopy. SEM images of the ZnO nanowire arrays grown at various Ar gas flow rates indicated that the alignment and structural features of ZnO nanowires were affected by the gas flow rate. The PL of the ZnO nanowire arrays exhibited strong ultraviolet (UV) emission at 380 nmmore » and green emission around 510 nm. Moreover, the green emission reduced in Ga-doped sample.« less

Low-temperature growth and photoluminescence property of ZnS nanoribbons.

PubMed

Zhang, Zengxing; Wang, Jianxiong; Yuan, Huajun; Gao, Yan; Liu, Dongfang; Song, Li; Xiang, Yanjuan; Zhao, Xiaowei; Liu, Lifeng; Luo, Shudong; Dou, Xinyuan; Mou, Shicheng; Zhou, Weiya; Xie, Sishen

2005-10-06

At a low temperature of 450 degrees C, ZnS nanoribbons have been synthesized on Si and KCl substrates by a simple chemical vapor deposition (CVD) method with a two-temperature-zone furnace. Zinc and sulfur powders are used as sources in the different temperature zones. X-ray diffraction (XRD), selected area electron diffraction (SEAD), and transmission electron microscopy (TEM) analysis show that the ZnS nanoribbons are the wurtzite structure, and there are two types-single-crystal and bicrystal nanoribbons. Photoluminescence (PL) spectrum shows that the spectrum mainly includes two parts: a purple emission band centering at about 390 nm and a blue emission band centering at about 445 nm with a weak green shoulder around 510 nm.

Meso-size Effect from Self-assembled Carbon Structures and Their Device Applications

DTIC Science & Technology

2013-08-23

electrical photoresponse from pentacene 1D disks and 2D wires, and 3) dramatic increase of solubility in water of zinc phthalocyanine (ZnPc) nanowires...Hong, M.; Son, M.; Choi, H. C.* “Crystal Plane-Dependent Photoluminescence Activity of Pentacene 1D Wire and 2D Disk Crystals.” Angew. Chem. Int...Ed. 2013, 52, 5997-6001. [7] Park, J. E.; Hong, M.; Son, M.; Choi, H. C.* “Crystal Plane-Dependent Photoluminescence Activity of Pentacene 1D Wire

Effect of steady crucible rotation on segregation in high-pressure vertical Bridgman growth of cadmium zinc telluride

NASA Astrophysics Data System (ADS)

Yeckel, Andrew; Patrick Doty, F.; Derby, Jeffrey J.

1999-05-01

Three-dimensional axisymmetric, time-dependent simulations of the high-pressure vertical Bridgman growth of large-diameter cadmium zinc telluride are performed to study the effect of steady crucible rotation on axial and radial segregation in the grown crystal. The model includes details of heat transfer, melt convection, solid-liquid interface shape, and pseudo-binary zinc segregation. Imposing a moderate rotation rate of 10 rpm on the system slightly improves axial segregation but makes radial segregation much worse. Moreover, values of dimensionless thermal Rossby and Taylor numbers calculated for this system indicate that the baroclinic instability may occur at the rotation rates studied.

Crystal Structure of Toxoplasma gondii Porphobilinogen Synthase

PubMed Central

Jaffe, Eileen K.; Shanmugam, Dhanasekaran; Gardberg, Anna; Dieterich, Shellie; Sankaran, Banumathi; Stewart, Lance J.; Myler, Peter J.; Roos, David S.

2011-01-01

Porphobilinogen synthase (PBGS) is essential for heme biosynthesis, but the enzyme of the protozoan parasite Toxoplasma gondii (TgPBGS) differs from that of its human host in several important respects, including subcellular localization, metal ion dependence, and quaternary structural dynamics. We have solved the crystal structure of TgPBGS, which contains an octamer in the crystallographic asymmetric unit. Crystallized in the presence of substrate, each active site contains one molecule of the product porphobilinogen. Unlike prior structures containing a substrate-derived heterocycle directly bound to an active site zinc ion, the product-bound TgPBGS active site contains neither zinc nor magnesium, placing in question the common notion that all PBGS enzymes require an active site metal ion. Unlike human PBGS, the TgPBGS octamer contains magnesium ions at the intersections between pro-octamer dimers, which are presumed to function in allosteric regulation. TgPBGS includes N- and C-terminal regions that differ considerably from previously solved crystal structures. In particular, the C-terminal extension found in all apicomplexan PBGS enzymes forms an intersubunit β-sheet, stabilizing a pro-octamer dimer and preventing formation of hexamers that can form in human PBGS. The TgPBGS structure suggests strategies for the development of parasite-selective PBGS inhibitors. PMID:21383008

Metal active site elasticity linked to activation of homocysteine in methionine synthases

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

Koutmos, Markos; Pejchal, Robert; Bomer, Theresa M.

2008-04-02

Enzymes possessing catalytic zinc centers perform a variety of fundamental processes in nature, including methyl transfer to thiols. Cobalamin-independent (MetE) and cobalamin-dependent (MetH) methionine synthases are two such enzyme families. Although they perform the same net reaction, transfer of a methyl group from methyltetrahydrofolate to homocysteine (Hcy) to form methionine, they display markedly different catalytic strategies, modular organization, and active site zinc centers. Here we report crystal structures of zinc-replete MetE and MetH, both in the presence and absence of Hcy. Structural investigation of the catalytic zinc sites of these two methyltransferases reveals an unexpected inversion of zinc geometry uponmore » binding of Hcy and displacement of an endogenous ligand in both enzymes. In both cases a significant movement of the zinc relative to the protein scaffold accompanies inversion. These structures provide new information on the activation of thiols by zinc-containing enzymes and have led us to propose a paradigm for the mechanism of action of the catalytic zinc sites in these and related methyltransferases. Specifically, zinc is mobile in the active sites of MetE and MetH, and its dynamic nature helps facilitate the active site conformational changes necessary for thiol activation and methyl transfer.« less

Two zinc-binding domains in the transporter AdcA from Streptococcus pyogenes facilitate high-affinity binding and fast transport of zinc.

PubMed

Cao, Kun; Li, Nan; Wang, Hongcui; Cao, Xin; He, Jiaojiao; Zhang, Bing; He, Qing-Yu; Zhang, Gong; Sun, Xuesong

2018-04-20

Zinc is an essential metal in bacteria. One important bacterial zinc transporter is AdcA, and most bacteria possess AdcA homologs that are single-domain small proteins due to better efficiency of protein biogenesis. However, a double-domain AdcA with two zinc-binding sites is significantly overrepresented in Streptococcus species, many of which are major human pathogens. Using molecular simulation and experimental validations of AdcA from Streptococcus pyogenes , we found here that the two AdcA domains sequentially stabilize the structure upon zinc binding, indicating an organization required for both increased zinc affinity and transfer speed. This structural organization appears to endow Streptococcus species with distinct advantages in zinc-depleted environments, which would not be achieved by each single AdcA domain alone. This enhanced zinc transport mechanism sheds light on the significance of the evolution of the AdcA domain fusion, provides new insights into double-domain transporter proteins with two binding sites for the same ion, and indicates a potential target of antimicrobial drugs against pathogenic Streptococcus species. © 2018 by The American Society for Biochemistry and Molecular Biology, Inc.

Zinc as Allosteric Ion Channel Modulator: Ionotropic Receptors as Metalloproteins.

PubMed

Peralta, Francisco Andrés; Huidobro-Toro, Juan Pablo

2016-07-02

Zinc is an essential metal to life. This transition metal is a structural component of many proteins and is actively involved in the catalytic activity of cell enzymes. In either case, these zinc-containing proteins are metalloproteins. However, the amino acid residues that serve as ligands for metal coordination are not necessarily the same in structural proteins compared to enzymes. While crystals of structural proteins that bind zinc reveal a higher preference for cysteine sulfhydryls rather than histidine imidazole rings, catalytic enzymes reveal the opposite, i.e., a greater preference for the histidines over cysteines for catalysis, plus the influence of carboxylic acids. Based on this paradigm, we reviewed the putative ligands of zinc in ionotropic receptors, where zinc has been described as an allosteric modulator of channel receptors. Although these receptors do not strictly qualify as metalloproteins since they do not normally bind zinc in structural domains, they do transitorily bind zinc at allosteric sites, modifying transiently the receptor channel's ion permeability. The present contribution summarizes current information showing that zinc allosteric modulation of receptor channels occurs by the preferential metal coordination to imidazole rings as well as to the sulfhydryl groups of cysteine in addition to the carboxyl group of acid residues, as with enzymes and catalysis. It is remarkable that most channels, either voltage-sensitive or transmitter-gated receptor channels, are susceptible to zinc modulation either as positive or negative regulators.

Zinc as Allosteric Ion Channel Modulator: Ionotropic Receptors as Metalloproteins

PubMed Central

Peralta, Francisco Andrés; Huidobro-Toro, Juan Pablo

2016-01-01

Zinc is an essential metal to life. This transition metal is a structural component of many proteins and is actively involved in the catalytic activity of cell enzymes. In either case, these zinc-containing proteins are metalloproteins. However, the amino acid residues that serve as ligands for metal coordination are not necessarily the same in structural proteins compared to enzymes. While crystals of structural proteins that bind zinc reveal a higher preference for cysteine sulfhydryls rather than histidine imidazole rings, catalytic enzymes reveal the opposite, i.e., a greater preference for the histidines over cysteines for catalysis, plus the influence of carboxylic acids. Based on this paradigm, we reviewed the putative ligands of zinc in ionotropic receptors, where zinc has been described as an allosteric modulator of channel receptors. Although these receptors do not strictly qualify as metalloproteins since they do not normally bind zinc in structural domains, they do transitorily bind zinc at allosteric sites, modifying transiently the receptor channel’s ion permeability. The present contribution summarizes current information showing that zinc allosteric modulation of receptor channels occurs by the preferential metal coordination to imidazole rings as well as to the sulfhydryl groups of cysteine in addition to the carboxyl group of acid residues, as with enzymes and catalysis. It is remarkable that most channels, either voltage-sensitive or transmitter-gated receptor channels, are susceptible to zinc modulation either as positive or negative regulators. PMID:27384555

Understanding metal homeostasis in primary cultured neurons. Studies using single neuron subcellular and quantitative metallomics.

PubMed

Colvin, Robert A; Lai, Barry; Holmes, William R; Lee, Daewoo

2015-07-01

The purpose of this study was to demonstrate how single cell quantitative and subcellular metallomics inform us about both the spatial distribution and cellular mechanisms of metal buffering and homeostasis in primary cultured neurons from embryonic rat brain, which are often used as models of human disease involving metal dyshomeostasis. The present studies utilized synchrotron radiation X-ray fluorescence (SRXRF) and focused primarily on zinc and iron, two abundant metals in neurons that have been implicated in the pathogenesis of neurodegenerative diseases such as Alzheimer's disease and Parkinson's disease. Total single cell contents for calcium, iron, zinc, copper, manganese, and nickel were determined. Resting steady state zinc showed a diffuse distribution in both soma and processes, best defined by the mass profile of the neuron with an enrichment in the nucleus compared with the cytoplasm. Zinc buffering and homeostasis was studied using two modes of cellular zinc loading - transporter and ionophore (pyrithione) mediated. Single neuron zinc contents were shown to statistically significantly increase by either loading method - ionophore: 160 million to 7 billion; transporter 160 million to 280 million atoms per neuronal soma. The newly acquired and buffered zinc still showed a diffuse distribution. Soma and processes have about equal abilities to take up zinc via transporter mediated pathways. Copper levels are distributed diffusely as well, but are relatively higher in the processes relative to zinc levels. Prior studies have observed iron puncta in certain cell types, but others have not. In the present study, iron puncta were characterized in several primary neuronal types. The results show that iron puncta could be found in all neuronal types studied and can account for up to 50% of the total steady state content of iron in neuronal soma. Although other metals can be present in iron puncta, they are predominantly iron containing and do not appear to be associated with ferritin cages or transferrin receptor endosomes. The iron content and its distribution in puncta were similar in all neuron types studied including primary dopaminergic neurons. In summary, quantitative measurements of steady state metal levels in single primary cultured neurons made possible by SRXRF analyses provide unique information on the relative levels of each metal in neuronal soma and processes, subcellular location of zinc loads, and have confirmed and extended the characterization of heretofore poorly understood cytoplasmic iron puncta.

Microwave Synthesis of Zinc Hydroxy Sulfate Nanoplates and Zinc Oxide Nanorods in the Classroom

ERIC Educational Resources Information Center

Dziedzic, Rafal M.; Gillian-Daniel, Anne Lynn; Peterson, Greta M.; Martínez-Herna´ndez, Kermin J.

2014-01-01

In this hands-on, inquiry-based lab, high school and undergraduate students learn about nanotechnology by synthesizing their own nanoparticles in a single class period. This simple synthesis of zinc oxide nanorods and zinc hydroxy sulfate nanoplates can be done in 15 min using a household microwave oven. Reagent concentration, reaction…

Melt crystallization of bisphenol A polycarbonate in PC/zinc sulfonated polystyrene ionomer blend

NASA Astrophysics Data System (ADS)

Xu, Liang

The effects of zinc sulfonated polystyrene ionomer (ZnSPS) on the melt crystallization of bisphenol A polycarbonate (PC) were investigated. Melt crystallization of pure PC is extremely slow due to its rigid chain. In the blend of PC and ZnSPS (PC-ZnSPS), the melt crystallization rate of PC can be enhanced. DSC was used to study the crystallization kinetics of PC in PC-ZnSPS blend. The crystallization of PC at 190°C increased in both partially miscible and miscible blends with ZnSPS. For PC-ZnSPS blend with same PC composition as 80%, the crystallization rate was affected by the sulfonation level of ZnSPS. The induction time of crystallization for a partially miscible blend PC-ZnSPS9.98 (80/20) was 40 minutes, and the crystallization reaches 27% crystallinity within 14 hrs. The induction time for pure PC with the same thermal history was more than 24 hrs. The crystal structure of PC crystal formed in PC-ZnSPS blend was studied by WAXD, which showed no difference from the reported WAXD pattern for pure PC. Molecular weight change of PC was found during the thermal annealing of PC-ZnSPS blend at 190°C, but molecular weight alone cannot explain the change of crystallization rate of PC in PC-ZnSPS blend. Discussion was made to address the mechanisms that are responsible for the crystallization rate enhancement of PC in PC-ZnSPS blend. In order to understand and elucidate the reason for the molecular weight change of PC in PC-ZnSPS blend and its effect on the crystallization of PC, TG, GPC and GC-MS were used to investigate the stability of PC-ZnSPS blend and mixtures of PC with sodium tosylate (NaTS), zinc tosylate (ZnTS) and sodium benzoate (NaBZ). ZnSPS, NaTS and ZnTS undergo desulfonation of the sulfonate group at temperatures above 350°C. The desulfonation process can destabilize PC and lower the maximum mass loss rate temperature of PC for more than 70°C. NaTS, ZnTS and NaBZ have quite different effect on the thermal stability of PC at temperatures below 250°C. NaBZ can significantly degrade PC both at 190°C and 250°C. PC does not show any molecular weight (M w) change in the presence of NaTS at 250°C and 190°C for up to 1hr and 16 hrs respectively. ZnTS can also cause Mw change of PC at 250°C and 190°C, but the changing of Mw of PC in the presence of ZnTS is less than that in the presence of NaBZ. The reason for the molecular weight change of PC in PC-ZnSPS blend can be explained based on Davis's ionic ester exchange reaction mechanism.

Crystal structure of the Melampsora lini effector AvrP reveals insights into a possible nuclear function and recognition by the flax disease resistance protein P.

PubMed

Zhang, Xiaoxiao; Farah, Nadya; Rolston, Laura; Ericsson, Daniel J; Catanzariti, Ann-Maree; Bernoux, Maud; Ve, Thomas; Bendak, Katerina; Chen, Chunhong; Mackay, Joel P; Lawrence, Gregory J; Hardham, Adrienne; Ellis, Jeffrey G; Williams, Simon J; Dodds, Peter N; Jones, David A; Kobe, Bostjan

2018-05-01

The effector protein AvrP is secreted by the flax rust fungal pathogen (Melampsora lini) and recognized specifically by the flax (Linum usitatissimum) P disease resistance protein, leading to effector-triggered immunity. To investigate the biological function of this effector and the mechanisms of specific recognition by the P resistance protein, we determined the crystal structure of AvrP. The structure reveals an elongated zinc-finger-like structure with a novel interleaved zinc-binding topology. The residues responsible for zinc binding are conserved in AvrP effector variants and mutations of these motifs result in a loss of P-mediated recognition. The first zinc-coordinating region of the structure displays a positively charged surface and shows some limited similarities to nucleic acid-binding and chromatin-associated proteins. We show that the majority of the AvrP protein accumulates in the plant nucleus when transiently expressed in Nicotiana benthamiana cells, suggesting a nuclear pathogenic function. Polymorphic residues in AvrP and its allelic variants map to the protein surface and could be associated with differences in recognition specificity. Several point mutations of residues on the non-conserved surface patch result in a loss of recognition by P, suggesting that these residues are required for recognition. © 2017 BSPP AND JOHN WILEY & SONS LTD.

Ultrahigh Frequency Lensless Ultrasonic Transducers for Acoustic Tweezers Application

PubMed Central

Hsu, Hsiu-Sheng; Li, Ying; Lee, Changyang; Lin, Anderson; Zhou, Qifa; Kim, Eun Sok; Shung, Kirk Koping

2014-01-01

Similar to optical tweezers, a tightly focused ultrasound microbeam is needed to manipulate microparticles in acoustic tweezers. The development of highly sensitive ultrahigh frequency ultrasonic transducers is crucial for trapping particles or cells with a size of a few microns. As an extra lens would cause excessive attenuation at ultrahigh frequencies, two types of 200-MHz lensless transducer design were developed as an ultrasound microbeam device for acoustic tweezers application. Lithium niobate single crystal press-focused (PF) transducer and zinc oxide self-focused transducer were designed, fabricated and characterized. Tightly focused acoustic beams produced by these transducers were shown to be capable of manipulating single microspheres as small as 5 μm two-dimensionally within a range of hundreds of micrometers in distilled water. The size of the trapped microspheres is the smallest ever reported in the literature of acoustic PF devices. These results suggest that these lensless ultrahigh frequency ultrasonic transducers are capable of manipulating particles at the cellular level and that acoustic tweezers may be a useful tool to manipulate a single cell or molecule for a wide range of biomedical applications. PMID:23042219

Zinc(II) and lead(II) metal-organic networks driven by a multifunctional pyridine-carboxylate building block: Hydrothermal synthesis, structural and topological features, and luminescence properties

NASA Astrophysics Data System (ADS)

Yang, Ling; Li, Yu; You, Ao; Jiang, Juan; Zou, Xun-Zhong; Chen, Jin-Wei; Gu, Jin-Zhong; Kirillov, Alexander M.

2016-09-01

4-(5-Carboxypyridin-2-yl)isophthalic acid (H3L) was applied as a flexible, multifunctional N,O-building block for the hydrothermal self-assembly synthesis of two novel coordination compounds, namely 2D [Zn(μ3-HL)(H2O)]n·nH2O (1) and 3D [Pb2(μ5-HL)(μ6-HL)]n (2) coordination polymers (CPs). These compounds were obtained in aqueous medium from a mixture containing zinc(II) or lead(II) nitrate, H3L, and sodium hydroxide. The products were isolated as stable crystalline solids and were characterized by IR spectroscopy, elemental, thermogravimetric (TGA), powder (PXRD) and single-crystal X-ray diffraction analyses. Compound 1 possesses a 2D metal-organic layer with the fes topology, which is further extended into a 3D supramolecular framework via hydrogen bonds. In contrast, compound 2 features a very complex network structure, which was topologically classified as a binodal 5,6-connected net with the unique topology defined by the point symbol of (47.63)(49.66). Compounds 1 and 2 disclose an intense blue or green luminescent emission at room temperature.

Adsorption and photocatalytic properties of transition metal Zinc(II) complex based on 5-(4-(tetrazol-5-yl)phenyl)isophthalic acid

NASA Astrophysics Data System (ADS)

Qiao, Yu; Ren, Shan-Shan; Liu, Li-Hui; Guan, Wei-Sheng; Li, Zhi-Min; Che, Guang-Bo; Liu, Chun-Bo; Wang, Yan-Yan; Wang, Qing-Wei; Li, Xiu-Ying; Zhu, En-Wei

2018-06-01

A new coordination polymeric zinc(II) complex, namely, [Zn2(L)(H2O)3]n·nNO3(1), (H3L = 5-(4-(tetrazol-5-yl)phenyl)isophthalic acid) has been synthesized under solvothermal conditions and structurally characterized by elemental analysis, IR spectroscopy, single-crystal X-ray diffraction analysis and powder X-ray diffraction. Complex 1 exhibits a three-dimensional structure with a Schläfli symbol of 44•69•82 topologies, constructed from two crystallographically independent five and six coordinated mode with metal center and connected H3L ligands. The complex has good thermal stability and excellent photoluminescent property. Furthermore, by comparing the photoluminescent and photocatalytic mutation results induced by interconversion of metal ions, we confirm that the properties mutation induced by metal ions is much controllable and obvious. In addition, the complex exhibits significantly enhanced photocatalytic activity for methylene blue (MB) under UV light irradiation (λ < 400 nm), and the degradation rate could reach 75% in 80 min. Meanwhile trapping experiments indicated that the •O2- and h+ are the main activated species.

Zinc complexes supported by methyl salicylato ligands: synthesis, structure, and application in ring-opening polymerization of L-lactide.

PubMed

Petrus, Rafał; Sobota, Piotr

2013-10-14

Two novel zinc alkoxides supported by chelating methyl salicylato (MesalO; MesalOH = methyl salicylate) ligands were successfully synthesized and characterized. Reaction of MesalOH with ZnEt2 (2:1) gives a tetranuclear cluster [Zn(MesalO)2]4 (1), which by addition of pyridine is transformed to the mononuclear compound [Zn(MesalO)2(py)2] (2). Compounds 1 and 2 were characterized by elemental analysis, NMR, IR, and single crystal X-ray diffraction. The catalytic activity of both compounds was tested for the ring-opening polymerization (ROP) of L-lactide (L-LA). It was found that compounds 1 and 2 are efficient initiators of the ROP of L-LA, yielding cyclic PLLA with weight average molecular weights up to 100 kDa for 2. The treatment of 2 with 1 equiv. of BnOH in toluene afforded a dimeric compound [Zn(OBn)(MesalO)(py)]2 (3). The addition of L-LA to a combination of 1 and 4 equiv. of BnOH in THF or 2 and 1 equiv. of BnOH in toluene led to the rapid and efficient generation of PLLA with end-capped BnO groups.

Laser-induced periodic surface structures on zinc oxide crystals upon two-colour femtosecond double-pulse irradiation

NASA Astrophysics Data System (ADS)

Höhm, S.; Rosenfeld, A.; Krüger, J.; Bonse, J.

2017-03-01

In order to study the temporally distributed energy deposition in the formation of laser-induced periodic surface structures (LIPSS) on single-crystalline zinc oxide (ZnO), two-colour double-fs-pulse experiments were performed. Parallel or cross-polarised double-pulse sequences at 400 and 800 nm wavelength were generated by a Mach-Zehnder interferometer, exhibiting inter-pulse delays up to a few picoseconds between the sub-ablation 50-fs-pulses. Twenty two-colour double-pulse sequences were collinearly focused by a spherical mirror to the sample surface. The resulting LIPSS periods and areas were analysed by scanning electron microscopy. The delay-dependence of these LIPSS characteristics shows a dissimilar behaviour when compared to the semiconductor silicon, the dielectric fused silica, or the metal titanium. A wavelength-dependent plasmonic mechanism is proposed to explain the delay-dependence of the LIPSS on ZnO when considering multi-photon excitation processes. Our results support the involvement of nonlinear processes for temporally overlapping pulses. These experiments extend previous two-colour studies on the indirect semiconductor silicon towards the direct wide band-gap semiconductor ZnO and further manifest the relevance of the ultrafast energy deposition for LIPSS formation.

Study of a high-resolution, 3D positioning cadmium zinc telluride detector for PET.

PubMed

Gu, Y; Matteson, J L; Skelton, R T; Deal, A C; Stephan, E A; Duttweiler, F; Gasaway, T M; Levin, C S

2011-03-21

This paper investigates the performance of 1 mm resolution cadmium zinc telluride (CZT) detectors for positron emission tomography (PET) capable of positioning the 3D coordinates of individual 511 keV photon interactions. The detectors comprise 40 mm × 40 mm × 5 mm monolithic CZT crystals that employ a novel cross-strip readout with interspersed steering electrodes to obtain high spatial and energy resolution. The study found a single anode FWHM energy resolution of 3.06 ± 0.39% at 511 keV throughout most of the detector volume. Improved resolution is expected with properly shielded front-end electronics. Measurements made using a collimated beam established the efficacy of the steering electrodes in facilitating enhanced charge collection across anodes, as well as a spatial resolution of 0.44 ± 0.07 mm in the direction orthogonal to the electrode planes. Finally, measurements based on coincidence electronic collimation yielded a point spread function with 0.78 ± 0.10 mm FWHM, demonstrating 1 mm spatial resolution capability transverse to the anodes-as expected from the 1 mm anode pitch. These findings indicate that the CZT-based detector concept has excellent performance and shows great promise for a high-resolution PET system.

Fruit peel extract mediated green synthesis of zinc oxide nanoparticles

NASA Astrophysics Data System (ADS)

Nava, O. J.; Soto-Robles, C. A.; Gómez-Gutiérrez, C. M.; Vilchis-Nestor, A. R.; Castro-Beltrán, A.; Olivas, A.; Luque, P. A.

2017-11-01

This work presents a study of the effects on the photocatalytic capabilities of zinc oxide nanoparticles when prepared via green synthesis using different fruit peel extracts as reducing agents. Zinc nitrate was used as a source of the zinc ions, while Lycopersicon esculentum (tomato), Citrus sinensis (orange), Citrus paradisi (grapefruit) and Citrus aurantifolia (lemon) contributed their peels for extracts. The Synthesized Samples were studied and characterized through Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD), and High Resolution Transmission Electron Microscopy (HRTEM). All samples presented a band at 618 cm-1, indicating the presence of the Znsbnd O bond. The different samples all presented the same hexagonal crystal growth in their structure, the Wurtzite phase. The surface morphology of the nanoparticles showed that, depending on the extract used, the samples vary in size and shape distribution due to the chemical composition of the extracts. The photocatalytic properties of the zinc oxide samples were tested through UV light aided degradation of methylene blue. Most samples exhibited degradation rates at 180 min of around 97%, a major improvement when compared to chemically synthesized commercially available zinc oxide nanoparticles.

Effect of acetate and nitrate anions on the molecular structure of 3-(hydroxyimino)-2-butanone-2-(1H-benzimidazol-2-yl)hydrazone

NASA Astrophysics Data System (ADS)

Kamat, Vinayak; Naik, Krishna; Revankar, Vidyanand K.

2017-04-01

A novel Schiff base ligand 3-(hydroxyimino)-2-butanone-2-(1H-benzimidazol-2-yl)hydrazone has been synthesized by the condensation reaction of 2-Hydrazinobenzimidazole with diacetyl monoxime in presence of acetic acid catalyst. The ligand has crystallized as its acetate salt, due to the charge-assisted hydrogen bonding between protonated benzimidazole ring and acetate anion. Efforts to synthesize the zinc(II) complex of the title compound, has resulted in the formation of a nitrate salt of the ligand, instead of coordination complex of zinc(II). Acetate salt has crystallized in monoclinic P 21/n, while the nitrate salt has crystallized in a triclinic crystal system with P -1 space group. Hirshfeld surface analysis is presented for both of the crystal structures. Structures of synthesized molecules are even computationally optimized using DFT. A comparative structural approach between the synthesized molecules and DFT optimized structure of bare ligand without any counterions is analyzed in terms of bond parameters. Hydrogen bonding is explained keeping the anions as the central dogma. Mass fragmentation pattern of the organic molecule and comparative account of IR, 1H and 13C NMR chemical shifts are also presented. Compounds are screened for their antibacterial and antifungal potencies against few pathogenic microorganisms. The organic motif is found be an excellent antifungal agent.

Hydrothermal synthesis of zinc oxide nanoparticles using rice as soft biotemplate.

PubMed

Ramimoghadam, Donya; Bin Hussein, Mohd Zobir; Taufiq-Yap, Yun Hin

2013-01-01

Rice as a renewable, abundant bio-resource with unique characteristics can be used as a bio-template to synthesize various functional nanomaterials. Therefore, the effect of uncooked rice flour as bio-template on physico-chemical properties, especially the morphology of zinc oxide nanostructures was investigated in this study. The ZnO particles were synthesized through hydrothermal-biotemplate method using zinc acetate-sodium hydroxide and uncooked rice flour at various ratios as precursors at 120°C for 18 hours. The results indicate that rice as a bio-template can be used to modify the shape and size of zinc oxide particles. Different morphologies, namely flake-, flower-, rose-, star- and rod-like structures were obtained with particle size at micro- and nanometer range. Pore size and texture of the resulting zinc oxide particles were found to be template-dependent and the resulting specific surface area enhanced compared to the zinc oxide synthesized without rice under the same conditions. However, optical property particularly the band gap energy is generally quite similar. Pure zinc oxide crystals were successfully synthesized using rice flour as biotemplate at various ratios of zinc salt to rice. The size- and shape-controlled capability of rice to assemble the ZnO particles can be employed for further useful practical applications.

Crystal Structure of Cockroach Allergen Bla g 2, an Unusual Zinc Binding Aspartic Protease with a Novel Mode of Self-inhibition

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

Gustchina, Alla; Li, Mi; Wunschmann, Sabina

2010-07-19

The crystal structure of Bla g 2 was solved in order to investigate the structural basis for the allergenic properties of this unusual protein. This is the first structure of an aspartic protease in which conserved glycine residues, in two canonical DTG triads, are substituted by different amino acid residues. Another unprecedented feature revealed by the structure is the single phenylalanine residue insertion on the tip of the flap, with the side-chain occupying the S1 binding pocket. This and other important amino acid substitutions in the active site region of Bla g 2 modify the interactions in the vicinity ofmore » the catalytic aspartate residues, increasing the distance between them to {approx}4 {angstrom} and establishing unique direct contacts between the flap and the catalytic residues. We attribute the absence of substantial catalytic activity in Bla g 2 to these unusual features of the active site. Five disulfide bridges and a Zn-binding site confer stability to the protein, which may contribute to sensitization at lower levels of exposure than other allergens.« less

A new zinc coordination polymer in (10, 3)-d framework with unusual redox property

NASA Astrophysics Data System (ADS)

Huo, Jianqiang; Yan, Shuai; Arulsamy, Navamoney

2017-11-01

A new coordination polymer, [Zn(H1dimb)(Cl)]n (1) (H1dimb = 2,5-di (1H-imidazol-1-yl)benzoate), is obtained by hydrothermal synthesis and characterized by single crystal X-ray diffraction data and elemental analysis. Compound 1 crystallizes in the orthorhombic space group Pccn, and its structure exhibits a rarely observed ultimate racemic 3D network with 2-fold interpenetrating (10, 3)-d (or utp) topology due to the presence of alternating arrays of left- and right-handed helices. Thermo-gravimetric analysis (TGA) data for 1 reveals that the metal-organic framework (MOF) is thermally stable up to 350 °C under a N2 atmosphere. Compound 1 also possesses interesting photoluminescent properties as expected for Zn2+ complexes of aromatic ligands. Photoemission spectra measured in the solid state reveal a very strong emission band centered at 417 nm. Cyclic voltammetric data reveal that the compound exhibits quasi reversible two-electron redox process in acidic aqueous solution and the surprising electrochemical behavior is attributed to the Zn/Zn2+ process.

Potassium acceptor doping of ZnO crystals

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

Parmar, Narendra S., E-mail: nparmar@wsu.edu; Lynn, K. G.; Department of Physics and Astronomy, Washington State University, Pullman, Washington 99164-2814

2015-05-15

ZnO bulk single crystals were doped with potassium by diffusion at 950°C. Positron annihilation spectroscopy confirms the filling of zinc vacancies and a different trapping center for positrons. Secondary ion mass spectroscopy measurements show the diffusion of potassium up to 10 μm with concentration ∼1 × 10{sup 16} cm{sup −3}. IR measurements show a local vibrational mode (LVM) at 3226 cm{sup −1}, at a temperature of 9 K, in a potassium doped sample that was subsequently hydrogenated. The LVM is attributed to an O–H bond-stretching mode adjacent to a potassium acceptor. When deuterium substitutes for hydrogen, a peak is observedmore » at 2378 cm{sup −1}. The O-H peak is much broader than the O-D peak, perhaps due to an unusually low vibrational lifetime. The isotopic frequency ratio is similar to values found in other hydrogen complexes. Potassium doping increases the resistivity up to 3 orders of magnitude at room temperature. The doped sample has a donor level at 0.30 eV.« less

Fabrication of Vertically Aligned Carbon Nanotube or Zinc Oxide Nanorod Arrays for Optical Diffraction Gratings.

PubMed

Kim, Jeong; Kim, Sun Il; Cho, Seong-Ho; Hwang, Sungwoo; Lee, Young Hee; Hur, Jaehyun

2015-11-01

We report on new fabrication methods for a transparent, hierarchical, and patterned electrode comprised of either carbon nanotubes or zinc oxide nanorods. Vertically aligned carbon nanotubes or zinc oxide nanorod arrays were fabricated by either chemical vapor deposition or hydrothermal growth, in combination with photolithography. A transparent conductive graphene layer or zinc oxide seed layer was employed as the transparent electrode. On the patterned surface defined using photoresist, the vertically grown carbon nanotubes or zinc oxides could produce a concentrated electric field under applied DC voltage. This periodic electric field was used to align liquid crystal molecules in localized areas within the optical cell, effectively modulating the refractive index. Depending on the material and morphology of these patterned electrodes, the diffraction efficiency presented different behavior. From this study, we established the relationship between the hierarchical structure of the different electrodes and their efficiency for modulating the refractive index. We believe that this study will pave a new path for future optoelectronic applications.

Structural insights of ZIP4 extracellular domain critical for optimal zinc transport

NASA Astrophysics Data System (ADS)

Zhang, Tuo; Sui, Dexin; Hu, Jian

2016-06-01

The ZIP zinc transporter family is responsible for zinc uptake from the extracellular milieu or intracellular vesicles. The LIV-1 subfamily, containing nine out of the 14 human ZIP proteins, is featured with a large extracellular domain (ECD). The critical role of the ECD is manifested by disease-causing mutations on ZIP4, a representative LIV-1 protein. Here we report the first crystal structure of a mammalian ZIP4-ECD, which reveals two structurally independent subdomains and an unprecedented dimer centred at the signature PAL motif. Structure-guided mutagenesis, cell-based zinc uptake assays and mapping of the disease-causing mutations indicate that the two subdomains play pivotal but distinct roles and that the bridging region connecting them is particularly important for ZIP4 function. These findings lead to working hypotheses on how ZIP4-ECD exerts critical functions in zinc transport. The conserved dimeric architecture in ZIP4-ECD is also demonstrated to be a common structural feature among the LIV-1 proteins.

Power scaling of ultrafast laser inscribed waveguide lasers in chromium and iron doped zinc selenide.

PubMed

McDaniel, Sean A; Lancaster, Adam; Evans, Jonathan W; Kar, Ajoy K; Cook, Gary

2016-02-22

We report demonstration of Watt level waveguide lasers fabricated using Ultrafast Laser Inscription (ULI). The waveguides were fabricated in bulk chromium and iron doped zinc selenide crystals with a chirped pulse Yb fiber laser. The depressed cladding structure in Fe:ZnSe produced output powers of 1 W with a threshold of 50 mW and a slope efficiency of 58%, while a similar structure produced 5.1 W of output in Cr:ZnSe with a laser threshold of 350 mW and a slope efficiency of 41%. These results represent the current state-of-the-art for ULI waveguides in zinc based chalcogenides.

Structure of Escherichia coli AdhP (ethanol-inducible dehydrogenase) with bound NAD.

PubMed

Thomas, Leonard M; Harper, Angelica R; Miner, Whitney A; Ajufo, Helen O; Branscum, Katie M; Kao, Lydia; Sims, Paul A

2013-07-01

The crystal structure of AdhP, a recombinantly expressed alcohol dehydrogenase from Escherichia coli K-12 (substrain MG1655), was determined to 2.01 Å resolution. The structure, which was solved using molecular replacement, also included the structural and catalytic zinc ions and the cofactor nicotinamide adenine dinucleotide (NAD). The crystals belonged to space group P21, with unit-cell parameters a = 68.18, b = 118.92, c = 97.87 Å, β = 106.41°. The final R factor and Rfree were 0.138 and 0.184, respectively. The structure of the active site of AdhP suggested a number of residues that may participate in a proton relay, and the overall structure of AdhP, including the coordination to structural and active-site zinc ions, is similar to those of other tetrameric alcohol dehydrogenase enzymes.

Modeling effects of solute concentration in Bridgman growth of cadmium zinc telluride

NASA Astrophysics Data System (ADS)

Stelian, Carmen; Duffar, Thierry

2016-07-01

Numerical modeling is used to investigate the effect of solute concentration on the melt convection and interface shape in Bridgman growth of Cd1-x Znx Te (CZT). The numerical analysis is compared to experimental growth in cylindrical ampoules having a conical tip performed by Komar et al. (2001) [15]. In these experiments, the solidification process occurs at slow growth rate (V = 2 ṡ10-7 m / s) in a thermal field characterized by a vertical gradient GT = 20 K / cm at the growth interface. The computations performed by accounting the solutal effect show a progressive damping of the melt convection due to the depleted Zn at the growth interface. The computed shape of the crystallization front is in agreement with the experimental measurement showing a convex-concave shape for the growth through the conical part of the ampoule and a concave shape of the interface in the cylindrical region. The distribution of Zn is nearly uniform over the crystal length except for the end part of the ingots. The anomalous zinc segregation observed in some experiments is explained by introducing the hypothesis of incomplete charge mixing during the homogenization time which precedes the growth process. When the crystallization is started in ampoules having a very sharp conical tip, the heavy CdTe is accumulated at the bottom part of the melt, giving rise to anomalous segregation patterns, featuring very low zinc concentration in the ingots during the first stage of the solidification.

Catalysis by a de novo zinc-mediated protein interface: implications for natural enzyme evolution and rational enzyme engineering.

PubMed

Der, Bryan S; Edwards, David R; Kuhlman, Brian

2012-05-08

Here we show that a recent computationally designed zinc-mediated protein interface is serendipitously capable of catalyzing carboxyester and phosphoester hydrolysis. Although the original motivation was to design a de novo zinc-mediated protein-protein interaction (called MID1-zinc), we observed in the homodimer crystal structure a small cleft and open zinc coordination site. We investigated if the cleft and zinc site at the designed interface were sufficient for formation of a primitive active site that can perform hydrolysis. MID1-zinc hydrolyzes 4-nitrophenyl acetate with a rate acceleration of 10(5) and a k(cat)/K(M) of 630 M(-1) s(-1) and 4-nitrophenyl phosphate with a rate acceleration of 10(4) and a k(cat)/K(M) of 14 M(-1) s(-1). These rate accelerations by an unoptimized active site highlight the catalytic power of zinc and suggest that the clefts formed by protein-protein interactions are well-suited for creating enzyme active sites. This discovery has implications for protein evolution and engineering: from an evolutionary perspective, three-coordinated zinc at a homodimer interface cleft represents a simple evolutionary path to nascent enzymatic activity; from a protein engineering perspective, future efforts in de novo design of enzyme active sites may benefit from exploring clefts at protein interfaces for active site placement.

Doping of germanium and silicon crystals with non-hydrogenic acceptors for far infrared lasers

DOEpatents

Haller, Eugene E.; Brundermann, Erik

2000-01-01

A method for doping semiconductors used for far infrared lasers with non-hydrogenic acceptors having binding energies larger than the energy of the laser photons. Doping of germanium or silicon crystals with beryllium, zinc or copper. A far infrared laser comprising germanium crystals doped with double or triple acceptor dopants permitting the doped laser to be tuned continuously from 1 to 4 terahertz and to operate in continuous mode. A method for operating semiconductor hole population inversion lasers with a closed cycle refrigerator.

DNA glycosylases search for and remove oxidized DNA bases.

PubMed

Wallace, Susan S

2013-12-01

This review article presents, an overview of the DNA glycosylases that recognize oxidized DNA bases using the Fpg/Nei family of DNA glycosylases as models for how structure can inform function. For example, even though human NEIL1 and the plant and fungal orthologs lack the zinc finger shown to be required for binding, DNA crystal structures revealed a "zincless finger" with the same properties. Moreover, the "lesion recognition loop" is not involved in lesion recognition, rather, it stabilizes 8-oxoG in the active site pocket. Unlike the other Fpg/Nei family members, Neil3 lacks two of the three void-filling residues that stabilize the DNA duplex and interact with the opposite strand to the damage which may account for its preference for lesions in single-stranded DNA. Also single-molecule approaches show that DNA glycosylases search for their substrates in a sea of undamaged DNA by using a wedge residue that is inserted into the DNA helix to probe for the presence of damage. Copyright © 2013 Wiley Periodicals, Inc.

PRODUCTION OF PURIFIED URANIUM

DOEpatents

Burris, L. Jr.; Knighton, J.B.; Feder, H.M.

1960-01-26

A pyrometallurgical method for processing nuclear reactor fuel elements containing uranium and fission products and for reducing uranium compound; to metallic uranium is reported. If the material proccssed is essentially metallic uranium, it is dissolved in zinc, the sulution is cooled to crystallize UZn/sub 9/ , and the UZn/sub 9/ is distilled to obtain uranium free of fission products. If the material processed is a uranium compound, the sollvent is an alloy of zinc and magnesium and the remaining steps are the same.

Diode-Pumped, 2-Micron, Q-Switched Thulium: Y3Al5O12 (Tm:Yag) Microchip Laser

DTIC Science & Technology

2011-05-01

switch with a chromium -doped zinc selenide crystal acting as a saturable absorber passive Q-switch. Finally, we will propose possible future...literature by Heine and Huber [4] and others, while passive Q-switching of 2 μm lasers by a chromium -doped zinc selenide has been demonstrated by Tsai and...these objectives for each component of the laser system. In Chapter 4 a design is presented for replacing our acousto-optic Q-switch with a chromium

Production of zinc and manganese oxide particles by pyrolysis of alkaline and Zn-C battery waste.

PubMed

Ebin, Burçak; Petranikova, Martina; Steenari, Britt-Marie; Ekberg, Christian

2016-05-01

Production of zinc and manganese oxide particles from alkaline and zinc-carbon battery black mass was studied by a pyrolysis process at 850-950°C with various residence times under 1L/minN2(g) flow rate conditions without using any additive. The particular and chemical properties of the battery waste were characterized to investigate the possible reactions and effects on the properties of the reaction products. The thermodynamics of the pyrolysis process were studied using the HSC Chemistry 5.11 software. The carbothermic reduction reaction of battery black mass takes place and makes it possible to produce fine zinc particles by a rapid condensation, after the evaporation of zinc from a pyrolysis batch. The amount of zinc that can be separated from the black mass is increased by both pyrolysis temperature and residence time. Zinc recovery of 97% was achieved at 950°C and 1h residence time using the proposed alkaline battery recycling process. The pyrolysis residue is mainly MnO powder with a low amount of zinc, iron and potassium impurities and has an average particle size of 2.9μm. The obtained zinc particles have an average particle size of about 860nm and consist of hexagonal crystals around 110nm in size. The morphology of the zinc particles changes from a hexagonal shape to s spherical morphology by elevating the pyrolysis temperature. Copyright © 2015 Elsevier Ltd. All rights reserved.

GROWTH AND CHARACTERIZATION OF SINGLE CRYSTALS OF RARE EARTH COMPOUNDS.

DTIC Science & Technology

SINGLE CRYSTALS, CRYSTAL GROWTH), (*CRYSTAL GROWTH, SINGLE CRYSTALS), (*RARE EARTH COMPOUNDS, SINGLE CRYSTALS), EPITAXIAL GROWTH, SODIUM COMPOUNDS, CHLORIDES, VAPOR PLATING, ELECTROSTATIC FIELDS, ENERGY, ATOMIC PROPERTIES , BONDING

Effects of counterions of colorful sandwich-type zinc(II) 4‧-phenyl-terpyridine compounds on photoluminescent and thermal properties

NASA Astrophysics Data System (ADS)

Zhang, Yongqiang; Zhou, Peng; Liang, Baohuan; Huang, Ling; Zhou, Yanling; Ma, Zhen

2017-10-01

Reactions between 4‧-phenyl-terpyridine (L) and several Zn(II) salts (p-toluenesulfonate, nitrate, trifluoromethane sulfonate or hexafluoroantimonate) led to the formation of the complexes [ZnL2](p-OSO2PhCH3)2 (1), [ZnL2](NO3)2 (2), [ZnL2](SO3CF3)2 (3) and [ZnL2](SbF6)2 (4), which were characterized by IR, 1H NMR, elemental analysis, UV-vis spectroscopies and single crystal X-ray diffraction, along with their TG-DTA thermal and photoluminescent properties. The four compounds show mononuclear Zn(II) structures with hexacoordinated, irregular ZnN6 octahedron geometries. Their colours and photo-luminescent properties have changed regularly depending on the counterions of the compounds.

Zinc-coordinated MOFs complexes regulated by hydrogen bonds: Synthesis, structure and luminescence study toward broadband white-light emission

NASA Astrophysics Data System (ADS)

Duan, Hui; Dan, Wenyan; Fang, Xiangdong

2018-04-01

Two new compounds, namely {[Zn(apc)2]·H2O}n (1) and [Zn(apc)2(H2O)2] (2), have been designed and synthesized with a multi-functional ligand 2-aminopyrimidine-5-carboxylic acid (Hapc). Both compounds were characterized by single crystal X-ray diffraction analysis (SC-XRD), elemental analysis (EA), infrared spectroscopy (IR), and thermogravimetric analysis (TG). In solid-state structures, 1 features a two-fold interpenetrating pillared-layer 3D framework with point symbol {83}2{86}, referring to tfa topology; while 2 exhibits a 3D framework based on super unit of Zn(apc)2(H2O)2 interconnected via hydrogen bonds. Furthermore, the luminescent properties of 1 and 2 were discussed.

New 3 D Tubular Porous Structure of an Organic-Zincophosphite Framework with Interesting Gas Adsorption and Luminescence Properties.

PubMed

Wang, Chih-Min; Lee, Li-Wei; Chang, Tsung-Yuan; Fan, Bing-Lun; Wang, Chih-Ling; Lin, Hsiu-Mei; Lu, Kuang-Lieh

2016-11-02

A new 3D tubular zinc phosphite, Zn 2 (C 22 H 22 N 8 ) 0.5 (HPO 3 ) 2 ⋅H 2 O (1), incorporating a tetradentate organic ligand was synthesized under hydro(solvo)thermal conditions and structurally characterized by single-crystal X-ray diffraction. Compound 1 is the first example of inorganic zincophosphite chains being interlinked through 1,2,4,5-tetrakis(imidazol-1-ylmethyl)benzene to form a tubular porous framework with unusual organic-inorganic hybrid channels. The thermal and chemical stabilities, high capacity for CO 2 adsorption compared to that for N 2 adsorption, and interesting optical properties of LED devices fabricated using this compound were also studied. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optical, Structural, and Thermal Properties of Cerium-Doped Zinc Borophosphate Glasses.

PubMed

Choi, Su-Yeon; Ryu, Bong-Ki

2015-11-01

In this study, we verify the relationship between the optical properties and structure of cerium-doped zinc borophosphate glasses that have concurrence of non-bridging oxygen (NBO) and bridging oxygen (BO), Ce3+ and Ce4+, and BO3 structure and BO4 structure. We prepared cerium-doped zinc borophosphate glass with various compositions, given by xCeO2-(100-x)[50ZnO-10B2O3 -40P2O5] (x = 1 mol% to 6 mol%), and analyzed their optical band energy, glass transition temperature, crystallization temperature, density, and molar volume. Some of the techniques used for analysis were Fourier transform infrared (FT-IR) spectroscopy and X-ray photoelectron spectroscopy (XPS). In the investigated glasses, the optical band gap energy decreased from 3.28 eV to 1.73 eV. From these results, we can deduce the changes when transitions occur from BO to NBO, from Ce3+ to Ce4+, and from the BO3 structure to the BO4 structure with increasing CeO2 content using FT-IR and XPS analysis. We also verified the changes in structural and physical properties from quantitative properties such as glass transition temperature, crystallization temperature, density, and molar volume.

Metal sites in 3,4-dihydroxy-2-butanone 4-phosphate synthase from Methanococcus jannaschii in complex with the substrate ribulose 5-phosphate.

PubMed

Steinbacher, Stefan; Schiffmann, Susanne; Bacher, Adelbert; Fischer, Markus

2004-07-01

The crystal structure of Methanococcus jannaschii 3,4-dihydroxy-2-butanone 4-phosphate synthase in complex with the substrate ribulose 5-phosphate at a dimetal centre has recently been determined at 1.7 A resolution. The enzyme converts ribulose 5-phosphate into 3,4-dihydroxy-2-butanone 4-phosphate, while its C4 atom is released as formate. The resulting four-carbon body supplies all eight C atoms for the xylene moiety of riboflavin. Three of the four hydroxyl groups of ribulose 5-phosphate were coordinated by the metal ions. Based on crystallographic refinement, the metals were assigned as zinc and calcium, which were present in the crystallization buffer. Neither metal supports the enzymatic reaction. In the present study, the correctness of this assignment is assessed using anomalous diffraction data collected at the high-energy side of the zinc absorption edge (lambda = 1.2823 A). Only the three tentative zinc ions give strong peaks in an anomalous difference Fourier map (>20sigma), whereas the four tentative calcium ions do not show anomalous signals above the noise level. These results confirm the initial assignment. In addition, the resolution was improved to 1.55 A.

Elaboration and characterization of solid materials of types zeolite NaA and faujasite NaY exchanged by zinc metallic ions Zn2+

NASA Astrophysics Data System (ADS)

Nibou, D.; Amokrane, S.; Mekatel, H.; Lebaili, N.

2009-11-01

The present work deals with the elaborated of NaA and faujasite NaY solid materials according to a hydrothermal crystallization of amorphous gels composed of solutions of silicon, aluminum and sodium. The process elaboration has been achieved in autoclaves made of steel lined in Teflon under different operating conditions of temperature of heating, time of contact and stirring. After crystallization, the samples were characterized by different techniques such as X ray diffraction, scanning electronic microscopy, infrared spectroscopy, thermal analysis, and chemical analysis. Pure solid materials NaA and NaY zeolites were obtained and were impregnated by (Zn2+) ions by ion exchange process. The effects of various parameters such as initial metal concentration, pH, solid-liquid ratio (R) and temperature on the exchange percentage are studied. The equilibrium isotherms of zinc ions sorption are also evaluated using Langmuir and Freundlich models. Thermodynamic parameters, i.e. enthalpy of adsorption ΔHads∘, entropy change ΔSads∘ and Gibbs free energy ΔGads∘ for the sorption of zinc ions on NaA and NaY zeolites were examined.

Indium: bringing liquid-crystal displays into focus

USGS Publications Warehouse

Mercer, Celestine N.

2015-07-30

Compared to more abundant industrial metals such as lead and zinc, information about the behavior and toxicity of indium in the environment is limited. However, many indium compounds have been proven to be toxic to animals.

The effect of Mg dopants on magnetic and structural properties of iron oxide and zinc ferrite thin films

NASA Astrophysics Data System (ADS)

Saritaş, Sevda; Ceviz Sakar, Betul; Kundakci, Mutlu; Yildirim, Muhammet

2018-06-01

Iron oxide thin films have been obtained significant interest as a material that put forwards applications in photovoltaics, gas sensors, biosensors, optoelectronic and especially in spintronics. Iron oxide is one of the considerable interest due to its chemical and thermal stability. Metallic ion dopant influenced superexchange interactions and thus changed the structural, electrical and magnetic properties of the thin film. Mg dopped zinc ferrite (Mg:ZnxFe3-xO4) crystal was used to avoid the damage of Fe3O4 (magnetite) crystal instead of Zn2+ in this study. Because the radius of the Mg2+ ion in the A-site (tetrahedral) is almost equal to that of the replaced Fe3+ ion. Inverse-spinel structure in which oxygen ions (O2-) are arranged to form a face-centered cubic (FCC) lattice where there are two kinds of sublattices, namely, A-site and B-site (octahedral) interstitial sites and in which the super exchange interactions occur. In this study, to increase the saturation of magnetization (Ms) value for iron oxide, inverse-spinal ferrite materials have been prepared, in which the iron oxide was doped by multifarious divalent metallic elements including Zn and Mg. Triple and quaternary; iron oxide and zinc ferrite thin films with Mg metal dopants were grown by using Spray Pyrolysis (SP) technique. The structural, electrical and magnetic properties of Mg dopped iron oxide (Fe2O3) and zinc ferrite (ZnxFe3-xO4) thin films have been investigated. Vibrating Sample Magnetometer (VSM) technique was used to study for the magnetic properties. As a result, we can say that Mg dopped iron oxide thin film has huge diamagnetic and of Mg dopped zinc ferrite thin film has paramagnetic property at bigger magnetic field.

On The Effect Of Zinc Melt Composition On The Structure Of Hot-Dip Galvanized Coatings

NASA Astrophysics Data System (ADS)

Konidaris, S.; Pistofidis, N.; Vourlias, G.; Pavlidou, E.; Stergiou, A.; Stergioudis, G.; Polychroniadis, E. K.

2007-04-01

Zinc hot-dip galvanizing is an effective method for the corrosion protection of ferrous materials. A way of improving the results is through the addition of various elements in the zinc melt. In the present work the effect of Ni, Bi, Cr, Mn, Se and Si at concentration of 0.5 or 1.5 wt.% was examined. Coupons of carbon steel St-37 were coated with zinc containing the above-mentioned elements and were exposed in a Salt Spray Chamber (SSC). The micro structure of these coatings was examined with SEM and XRD. In every case the usual morphology was observed, while differences at the thickness and the crystal size of each layer were induced. However the alloying elements were present in the coating affecting its reactivity and, at least in the case of Mn and Cr, improving corrosion resistance.

Polarization-sensitive electro-optic detection of terahertz wave using three different types of crystal symmetry: Toward broadband polarization spectroscopy

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

Oguchi, Kenichi; Iwasaki, Hotsumi; Okano, Makoto

2016-01-04

We investigated polarization-sensitive electro-optic (EO) detection of terahertz (THz) waves by using two uniaxial crystals: a c-cut gallium selenide and a c-cut lithium niobate crystals. We formulated a general frequency-domain description of EO detection by in-plane isotropic EO crystals, which holds regardless of the frequency. Based on this description, the polarization of THz waves can be derived by analyzing EO sampling signals measured with two orthogonal configurations of the in-plane isotropic EO crystals as well as typical (111) zinc-blende EO crystals. In addition, we experimentally demonstrated that the frequency-dependent polarization of THz waves can be reproducibly retrieved using three EOmore » crystals with different crystal symmetries and with different phase matching conditions. Our description provides essential information for practical polarization sensing in the THz frequency range as well as in the mid-infrared range.« less

Synthesis, characterization, crystal structure, DNA- and HSA-binding studies of a dinuclear Schiff base Zn(II) complex derived from 2-hydroxynaphtaldehyde and 2-picolylamine

NASA Astrophysics Data System (ADS)

Kazemi, Zahra; Rudbari, Hadi Amiri; Mirkhani, Valiollah; Sahihi, Mehdi; Moghadam, Majid; Tangestaninejad, Sharam; Mohammadpoor-Baltork, Iraj

2015-09-01

A tridentate Schiff base ligand NNO donor (HL: 1-((E)-((pyridin-2-yl)methylimino)methyl)naphthalen-2-ol was synthesized from condensation of 2-hydroxynaphtaldehyde and 2-picolylamine. Zinc complex, Zn2L2(NO3)2, was prepared from reaction of Zn(NO3)2 and HL at ambient temperature. The ligand and complex were characterized by FT-IR, 1H NMR, 13C NMR and elemental analysis (CHN). Furthermore, the structure of dinuclear Zn(II) complex was determined by single crystal X-ray analysis. The complex, Zn2L2(NO3)2, is centrosymmetric dimer in which deprotonated phenolates bridge the two Zn(II) atoms and link the two halves of the dimer. In the structure, Zinc(II) ions have a highly distorted six-coordinate structure bonded to two oxygen atoms from a bidentate nitrate group, the pyridine nitrogen, an amine nitrogen and phenolate oxygens. The interaction of dinuclear Zn(II) complex with fish sperm DNA (FS-DNA) and HSA was investigated under physiological conditions using fluorescence quenching, UV-Vis spectroscopy, molecular dynamics simulation and molecular docking methods. The estimated binding constants for the DNA-complex and HSA-complex were (3.60 ± 0.18) × 104 M-1 and (1.35 ± 0.24) × 104 M-1, respectively. The distance between dinuclear Zn(II) complex and HSA was obtained based on the Förster's theory of non-radiative energy transfer. Molecular docking studies revealed the binding of dinuclear Zn(II) complex to the major groove of FS-DNA and IIA site of protein by formation of hydrogen bond, π-cation and hydrophobic interactions.

Method for surface passivation and protection of cadmium zinc telluride crystals

DOEpatents

Mescher, Mark J.; James, Ralph B.; Schlesinger, Tuviah E.; Hermon, Haim

2000-01-01

A method for reducing the leakage current in CZT crystals, particularly Cd.sub.1-x Zn.sub.x Te crystals (where x is greater than equal to zero and less than or equal to 0.5), and preferably Cd.sub.0.9 Zn.sub.0.1 Te crystals, thereby enhancing the ability of these crystal to spectrally resolve radiological emissions from a wide variety of radionuclides. Two processes are disclosed. The first method provides for depositing, via reactive sputtering, a silicon nitride hard-coat overlayer which provides significant reduction in surface leakage currents. The second method enhances the passivation by oxidizing the CZT surface with an oxygen plasma prior to silicon nitride deposition without breaking the vacuum state.

Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals

PubMed Central

Kim, Chae Un; Song, HyoJin; Avvaru, Balendu Sankara; Gruner, Sol M.; Park, SangYoun; McKenna, Robert

2016-01-01

Carbonic anhydrases are mostly zinc metalloenzymes that catalyze the reversible hydration/dehydration of CO2/HCO3−. Previously, the X-ray crystal structures of CO2-bound holo (zinc-bound) and apo (zinc-free) human carbonic anhydrase IIs (hCA IIs) were captured at high resolution. Here, we present sequential timeframe structures of holo- [T = 0 s (CO2-bound), 50 s, 3 min, 10 min, 25 min, and 1 h] and apo-hCA IIs [T = 0 s, 50 s, 3 min, and 10 min] during the “slow” release of CO2. Two active site waters, WDW (deep water) and WDW′ (this study), replace the vacated space created on CO2 release, and another water, WI (intermediate water), is seen to translocate to the proton wire position W1. In addition, on the rim of the active site pocket, a water W2′ (this study), in close proximity to residue His64 and W2, gradually exits the active site, whereas His64 concurrently rotates from pointing away (“out”) to pointing toward (“in”) active site rotameric conformation. This study provides for the first time, to our knowledge, structural “snapshots” of hCA II intermediate states during the formation of the His64-mediated proton wire that is induced as CO2 is released. Comparison of the holo- and apo-hCA II structures shows that the solvent network rearrangements require the presence of the zinc ion. PMID:27114542

Crystal structure of a mixed-ligand dinuclear Ba-Zn complex with 2-meth-oxy-ethanol having tri-phenyl-acetate and chloride bridges.

PubMed

Utko, Józef; Sobocińska, Maria; Dobrzyńska, Danuta; Lis, Tadeusz

2015-07-01

The dinuclear barium-zinc complex, μ-chlorido-1:2κ(2) Cl:Cl-chlorido-2κCl-bis-(2-meth-oxy-ethanol-1κO)bis-(2-meth-oxy-ethanol-1κ(2) O,O')bis-(μ-tri-phenyl-acetato-1:2κ(2) O:O')bariumzinc, [BaZn(C20H15O2)2Cl2(C3H8O2)4], has been synthesized by the reaction of barium tri-phenyl-acetate, anhydrous zinc chloride and 2-meth-oxy-ethanol in the presence of toluene. The barium and zinc metal cations in the dinuclear complex are linked via one chloride anion and carboxyl-ate O atoms of the tri-phenyl-acetate ligands, giving a Ba⋯Zn separation of 3.9335 (11) Å. The irregular nine-coordinate BaO8Cl coordination centres comprise eight O-atom donors, six of them from 2-meth-oxy-ethanol ligands (four from two bidentate O,O'-chelate inter-actions and two from monodentate inter-actions), two from bridging tri-phenyl-acetate ligands and one from a bridging Cl donor. The distorted tetra-hedral coordination sphere of zinc comprises two O-atom donors from the tri-phenyl-acetate ligands and two Cl donors (one bridging and one terminal). In the crystal, O-H⋯Cl, O-H⋯O and C-H⋯Cl inter-molecular inter-actions form a layered structure, lying parallel to (001).

Laser stimulated third harmonic generation studies in ZnO-Ta2O5-B2O3 glass ceramics entrenched with Zn3Ta2O8 crystal phases

NASA Astrophysics Data System (ADS)

Siva Sesha Reddy, A.; Jedryka, J.; Ozga, K.; Ravi Kumar, V.; Purnachand, N.; Kityk, I. V.; Veeraiah, N.

2018-02-01

In this study zinc borate glasses doped with different concentrations Ta2O5 were synthesized and were crystallized by heat treatment for prolonged times. The samples were characterized by XRD, SEM, IR and Raman spectroscopy techniques. The SEM images of the crystallized samples have indicated that the samples contain randomly distributed crystal grains with size ∼1 μm entrenched in the residual amorphous phase. XRD studies have exhibited diffraction peaks identified as being due to the reflections from (1 1 1) planes of monoclinic Zn3Ta2O8 crystal phase that contains intertwined tetrahedral zinc and octahedral tantalate structural units. The concentration of such crystal phases in the bulk samples is observed to increase with increase of Ta2O5 up to 3.0 mol%. The IR and Raman spectroscopy studies have confirmed the presence of ZnO4 and TaO6 structural units in the glass network in addition to the conventional borate structural units. For measuring third harmonic generation (THG) in the samples, the samples were irradiated with 532 nm laser beam and the intensity of THG of probing beam (Nd:YAG λ = 1064 nm 20 ns pulsed laser (ω)) is measured as a function of fundamental beam power varying up to 200 J/m2. The intensity of THG is found to be increasing with increase of fundamental beam power and found to be the maximal for the glass crystallized with 3.0 mol% of Ta2O5. The intensity of THG of the ceramicized samples is found to be nearly 5 times higher with respect to that of pre-crystallized samples. The generation of 3ω is attributed to the perturbation/interaction between Zn3Ta2O8 anisotropic crystal grains and the incident probing beam.

Growth and band gap of the filled tetrahedral semiconductor LiMgN

NASA Astrophysics Data System (ADS)

Kuriyama, K.; Nagasawa, K.; Kushida, K.

2002-04-01

The cubic AlN-like compound, LiMgN, can be considered as a zinc blende-like (MgN) - lattice partially filled with He-like Li + interstitials. LiMgN was synthesized by direct reaction between N 2 and LiMg alloy at around 800°C for 8 h. Polycrystalline crystals are grown as cornflake-like shapes with a light yellow color and show the LiMgN-phase (the lattice constant a=4.955±0.005 Å) except for non-reactant LiMg and oxide (LiNO 3). The ordered structure between Li and Mg is not confirmed exactly by X-ray diffraction studies. The band gap of as-grown crystals evaluated using photoacoustic spectroscopy is 3.2 eV, which value is supported by an optical transmission spectrum. The band gap value of LiMgN is close to that of GaN (zinc blende, Eg=3.45 eV).

Bulk Growth of 2-6 Crystals in the Microgravity Environment of USML-1

NASA Technical Reports Server (NTRS)

Gillies, Donald C.; Lehoczky, Sandor L.; Szofran, Frank R.; Larson, David J.; Su, Ching-Hua; Sha, Yi-Gao; Alexander, Helga A.

1993-01-01

The first United States Microgravity Laboratory Mission (USML- 1) flew in June 1992 on the Space Shuttle Columbia. An important part of this SpaceLab mission was the debut of the Crystal Growth Furnace (CGF). Of the seven samples grown in the furnace, three were bulk grown 2-6 compounds, two of a cadmium zinc telluride alloy, and one of a mercury zinc telluride alloy. Ground based results are presented, together with the results of computer simulated growths of these experimental conditions. Preliminary characterization results for the three USML-1 growth runs are also presented and the flight sample characteristics are compared to the equivalent ground truth samples. Of particular interest are the effect of the containment vessel on surface features, and especially on the nucleation, and the effect of the gravity vector on radial and axial compositional variations and stress and defect levels.

On the effect of Ti on the stability of amorphous indium zinc oxide used in thin film transistor applications

NASA Astrophysics Data System (ADS)

Lee, Sunghwan; Paine, David C.

2011-06-01

In2O3-based amorphous oxide channel materials are of increasing interest for thin film transisitor applications due, in part, to the remarkable stability of this class of materials amorphous structure and electronic properties. We report that this stability is degraded in the presence of Ti, which is widely used as a contact and/or adhesion layer. A cross-sectional transmission electron microscopy analysis, supported by glancing incident angle x-ray and selected area diffraction examination, shows that amorphous indium zinc oxide in contact with Ti undergoes crystallization to the bixbyite phase and reacts to form the rutile phase of TiO2 at a temperature of 200 °C. A basic thermodynamic analysis is presented and forms the basis of a model that describes both the crystallization and the resistivity decrease.

Environment of ore deposition in the Creede mining district, San Juan Mountains, Colorado: Part VI. Maximum duration for mineralization of the OH vein

USGS Publications Warehouse

Campbell, W.R.; Barton, P.B.

2005-01-01

The rate at which ore deposits form is one of the least well established parameters in all of economic geology. However, increased detail in sampling, improved technology of dating, and sophistication in modeling are reducing the uncertainties and establishing that ore formation, at least for the porphyry copper-skarn-epithermal base and precious metals deposit package, may take place in surprisingly brief intervals. This contribution applies another approach to examine the duration of mineralization. The degree to which compositional gradients within single crystals has flattened through solid-state diffusion offers a measure of the thermal dose (that is temperature combined with time) that the crystals have been subjected to since deposition. Here we examine the steepness of gradients in iron content within individual single sphalerite crystals from the epithermal silver-lead-zinc deposit in the OH vein at Creede, Colorado. Two initial textures are considered: growth-banded crystals and compositionally contrasting overgrowths that succeed crosscutting dissolution or fractured surfaces. The model used estimates the maximum possible time by assuming a perfectly sharp original compositional step, and it asks how long it would take at a known temperature for the gradient measured today to have formed. Applying the experimentally determined diffusion rates of Mizuta (1988a) to compositional gradients (ranging from 0.4-2.2 mol % FeS/??m) measured by the electron microprobe in 2-??m steps on banded sphalerite formed early in the paragenetic history yields a maximum duration of less than ???10,000 yr. Sphalerite from a solution unconformity in a position midway through the paragenetic sequence is indistinguishable from instantaneous deposition, supporting the conclusion of rapid ore formation. While this formation interval seems very brief, it is consistent with less well constrained estimates using entirely different criteria. ?? 2005 Society of Economic Geologists, Inc.

Electron Microscopy Imaging of Zinc Soaps Nucleation in Oil Paint.

PubMed

Hermans, Joen; Osmond, Gillian; van Loon, Annelies; Iedema, Piet; Chapman, Robyn; Drennan, John; Jack, Kevin; Rasch, Ronald; Morgan, Garry; Zhang, Zhi; Monteiro, Michael; Keune, Katrien

2018-06-04

Using the recently developed techniques of electron tomography, we have explored the first stages of disfiguring formation of zinc soaps in modern oil paintings. The formation of complexes of zinc ions with fatty acids in paint layers is a major threat to the stability and appearance of many late 19th and early 20th century oil paintings. Moreover, the occurrence of zinc soaps in oil paintings leading to defects is disturbingly common, but the chemical reactions and migration mechanisms leading to large zinc soap aggregates or zones remain poorly understood. State-of-the-art scanning (SEM) and transmission (TEM) electron microscopy techniques, primarily developed for biological specimens, have enabled us to visualize the earliest stages of crystalline zinc soap growth in a reconstructed zinc white (ZnO) oil paint sample. In situ sectioning techniques and sequential imaging within the SEM allowed three-dimensional tomographic reconstruction of sample morphology. Improvements in the detection and discrimination of backscattered electrons enabled us to identify local precipitation processes with small atomic number contrast. The SEM images were correlated to low-dose and high-sensitivity TEM images, with high-resolution tomography providing unprecedented insight into the structure of nucleating zinc soaps at the molecular level. The correlative approach applied here to study phase separation, and crystallization processes specific to a problem in art conservation creates possibilities for visualization of phase formation in a wide range of soft materials.

Kinetics-Driven Crystal Facets Evolution at the Tip of Nanowires: A New Implementation of the Ostwald-Lussac Law.

PubMed

Yin, Xin; Wang, Xudong

2016-11-09

Nanocrystal facets evolution is critical for designing nanomaterial morphology and controlling their properties. In this work, we report a unique high-energy crystal facets evolution phenomenon at the tips of wurtzite zinc oxide nanowires (NWs). As the zinc vapor supersaturation decreased at the NW deposition region, the NW tip facets evolved from the (0001) surface to the {101̅3} surface and subsequently to the {112̅2} surface and eventually back to the flat (0001) surface. A series of NW tip morphology was observed in accordance to the different combinations of exposed facets. Exposure of the high-energy facets was attributed to the fluctuation of the energy barriers for the formation of different crystal facets during the layer-by-layer growth of the NW tip. The energy barrier differences between these crystal facets were quantified from the surface area ratios as a function of supersaturation. On the basis of the experimental observation and kinetics analysis, we argue that at appropriate deposition conditions exposure of the crystal facets at NW growth front is not merely determined by the surface energy. Instead, the NW may choose to expose the facets with minimal formation energy barrier, which can be determined by the Ehrlich-Schwoebel barrier variation. This empirical law for the NW tip facet formation was in analogy to the Ostwald-Lussac law of phase transformation, which brings a new insight toward nanostructure design and controlled synthesis.

The crystallization of metal soaps and fatty acids in oil paint model systems.

PubMed

Hermans, Joen J; Keune, Katrien; van Loon, Annelies; Iedema, Piet D

2016-04-28

The formation and crystallization of metal soaps in oil paint layers is an important issue in the conservation of oil paintings. The chemical reactions and physical processes that are involved in releasing metal ions from pigments and fatty acids from the oil binder to form crystalline metal soap deposits have so far remained poorly understood. We have used a combination of differential scanning calorimetry (DSC) and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) on model mixtures of palmitic acid, lead palmitate or zinc palmitate and linseed oil to study the transition from amorphous material to crystalline fatty acid or metal soap. This transition forms the final stage in the cascade of processes leading to metal soap-related oil paint degradation. Palmitic acid as well as the metal soaps showed nearly ideal solubility behavior. However, it was found that, near room temperature, both lead and zinc palmitate are practically insoluble in both liquid and partially polymerized linseed oil. Interestingly, the rate of metal soap and fatty acid crystallization decreased rapidly with the degree of linseed oil polymerization, possibly leading to systems where metal soaps are kinetically trapped in a semi-crystalline state. To explain the various morphologies of metal soap aggregates observed in oil paint layers, it is proposed that factors affecting the probability of crystal nucleation and the rate of crystal growth play a crucial role, like exposure to heat or cleaning solvents and the presence of microcracks.

Molecular basis for subtype-specificity and high-affinity zinc inhibition in the GluN1-GluN2A NMDA receptor amino terminal domain

PubMed Central

Romero-Hernandez, Annabel; Simorowski, Noriko; Karakas, Erkan

2016-01-01

Summary Zinc is vastly present in the mammalian brain and controls functions of various cell surface receptors to regulate neurotransmission. A distinctive characteristic of N-methyl-D-aspartate (NMDA) receptors containing a GluN2A subunit is that their ion channel activity is allosterically inhibited by a nano-molar concentration of zinc that binds to an extracellular domain called an amino terminal domain (ATD). Despite physiological importance, the molecular mechanism underlying the high-affinity zinc inhibition has been incomplete due to lack of a GluN2A ATD structure. Here we show the first crystal structures of the heterodimeric GluN1-GluN2A ATD, which provide the complete map of the high-affinity zinc binding site and reveals distinctive features from the ATD of the GluN1-GluN2B subtype. Perturbation of hydrogen bond networks at the hinge of the GluN2A bi-lobe structure affects both zinc inhibition and open probability supporting the general model where the bi-lobe motion in ATD regulates the channel activity in NMDA receptors. PMID:27916457

Single and Combined Exposure to Zinc- and Copper-Containing Welding Fumes Lead to Asymptomatic Systemic Inflammation.

PubMed

Markert, Agnieszka; Baumann, Ralf; Gerhards, Benjamin; Gube, Monika; Kossack, Veronika; Kraus, Thomas; Brand, Peter

2016-02-01

Recently, it has been shown that exposure to welding fumes containing both zinc and copper leads to asymptomatic systemic inflammation in humans as shown by an increase of blood C-reactive protein. In the present study, it was investigated which metal is responsible for this effect. Fifteen healthy male subjects were exposed under controlled conditions to welding fumes containing either zinc, or copper, or copper and zinc. For each exposure blood C-reactive protein increased. Copper- and zinc-containing welding fumes are able to induce systemic inflammation.

Byproduct-free mass production of compound semiconductor nanowires: zinc phosphide

NASA Astrophysics Data System (ADS)

Chen, Yixi; Polinnaya, Rakesh; Vaddiraju, Sreeram

2018-05-01

A method for the mass production of compound semiconductor nanowires that involves the direct reaction of component elements in a chemical vapor deposition chamber (CVD) is presented. This method results in nanowires, without the associated production of any other byproducts such as nanoparticles or three-dimensional (3D) bulk crystals. Furthermore, no unreacted reactants remain mixed with the nanowire product in this method. This byproduct-free nanowire production thus circumvents the need to tediously purify and collect nanowires from a mixture of products/reactants after their synthesis. Demonstration made using zinc phosphide (Zn3P2) material system as an example indicated that the direct reaction of zinc microparticles with phosphorus supplied via the vapor phase results in the production of gram quantities of nanowires. To enhance thermal transport and achieve the complete reaction of zinc microparticles, while simultaneously ensuring that the microparticles do not agglomerate into macroscale zinc particles and partly remain unreacted (owing to diffusion limitations), pellets composed of mixtures of zinc and a sacrificial salt, NH4Cl, were employed as the starting material. The sublimation by decomposition of NH4Cl in the early stages of the reaction leaves a highly porous pellet of zinc composed of only zinc microparticles, which allows for inward diffusion of phosphorus/outward diffusion of zinc and the complete conversion of zinc into Zn3P2 nanowires. NH4Cl also aids in removal of any native oxide layer present on the zinc microparticles that may prevent their reaction with phosphorus. This method may be used to mass produce many other nanowires in a byproduct-free manner, besides Zn3P2.

Synthesis, structure, vapour pressure and deposition of ZnO thin film by plasma assisted MOCVD technique using a novel precursor bis[(pentylnitrilomethylidine) (pentylnitrilomethylidine-μ-phenalato)]dizinc(II)

NASA Astrophysics Data System (ADS)

Chandrakala, C.; Sravanthi, P.; Raj Bharath, S.; Arockiasamy, S.; George Johnson, M.; Nagaraja, K. S.; Jeyaraj, B.

2017-02-01

A novel binuclear zinc schiff's base complex bis[(pentylnitrilomethylidine)(pentylnitrilomethylidine-μ-phenalato)]dizinc(II) (hereafter referred as ZSP) was prepared and used as a precursor for the deposition of ZnO thin film by MOCVD. The dynamic TG run of ZSP showed sufficient volatility and good thermal stability. The temperature dependence of vapour pressure measured by transpiration technique yielded a value of 55.8 ± 2.3 kJ mol-1 for the enthalpy of sublimation (ΔH°sub) in the temperature range of 423-503 K. The crystal structure of ZSP was solved by single crystal XRD which exhibits triclinic crystal system with the space group of Pī. The molecular mass of ZSP was determined by mass spectrometry which yielded the m/z value of 891 and 445 Da corresponding to its dimeric as well as monomeric form. The complex ZSP was further characterized by FT-IR and NMR. The demonstration of ZnO thin film deposition was carried out by using plasma assisted MOCVD. The thin film XRD confirmed the highly oriented (002) ZnO thin films on Si(100) substrate. The uniformity and composition of the thin film were analyzed by SEM/EDX. The band gap of ZnO thin film measurement indicated the blue shift with the value of 3.79 eV.

Synthesis and crystal structure of a novel pentaborate, Na{sub 3}ZnB{sub 5}O{sub 10}

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

Chen Xuean; Li Ming; Chang Xinan

A novel ternary borate, trisodium zinc pentaborate, Na{sub 3}ZnB{sub 5}O{sub 10}, has been prepared by solid-state reaction at temperature below 750deg. C. The single-crystal X-ray structural analysis showed that Na{sub 3}ZnB{sub 5}O{sub 10} crystallizes in the monoclinic space group P2{sub 1}/n with a=6.6725(7)A, b=18.1730(10)A, c=7.8656(9)A, {beta}=114.604(6){sup o}, Z=4. It represents a new structure type in which double ring [B{sub 5}O{sub 10}]{sup 5-} building units are bridged by ZnO{sub 4} tetrahedra through common O atoms to form a two-dimensional {sub {approx}}{sup 2}[ZnB{sub 5}O{sub 10}]{sup 3-}-layer that affords one-dimensional channels running parallel to the [101] direction. Symmetry-center related {sub {approx}}{sup 2}[ZnB{sub 5}O{submore » 10}]{sup 3-} layers are stacked along the b-axis, with the interlayer void spaces and intralayer open channels filled by Na{sup +} cations to balance charge. The IR spectrum further confirms the presence of both BO{sub 3} and BO{sub 4} groups and UV-vis diffuse reflectance spectrum shows a band gap of about 3.2eV.« less

Structural, morphological, optical and electrical properties of Schottky diodes based on CBD deposited ZnO:Cu nanorods

NASA Astrophysics Data System (ADS)

Mwankemwa, Benard S.; Legodi, Matshisa J.; Mlambo, Mbuso; Nel, Jackie M.; Diale, Mmantsae

2017-07-01

Undoped and copper doped zinc oxide (ZnO) nanorods have been synthesized by a simple chemical bath deposition (CBD) method at a temperature of 90 °C. Structural, morphological, optical and electrical properties of the synthesized ZnO nanorods were found to be dependent on the Cu doping percentage. X-ray diffraction (XRD) patterns revealed strong diffraction peaks of hexagonal wurtzite of ZnO, and no impurity phases from metallic zinc or copper. Scanning electron microscopy (SEM) images showed changes in diameter and shape of nanorods, where by those doped with 2 at.% and 3 at.% aggregated and became compact. Selected area electron diffraction (SAED) patterns indicates high quality, single crystalline wurtzite structure ZnO and intensities of bright spots varied with copper doping concentration. UV-visible absorption peaks of ZnO red shifted with increasing copper doping concentration. Raman studies demonstrated among others, strong and sharp E2 (low) and E2 (high) optical phonon peaks confirming crystal structure of ZnO. Current-voltage measurements based on the gold/ZnO nanorods/ITO showed good rectifying behavior of the Schottky diode. The predicted Schottky barrier height of 0.60 eV was obtained which is not far from the theoretical Schottky-Mott value of 0.80 eV.

Ergonomic Synthesis Suitable for Industrial Production of Silver-Festooned Zinc Oxide Nanorods

NASA Astrophysics Data System (ADS)

Khan, G. R.; Khan, R. A.

2015-07-01

For maximizing productivity, minimizing cost, time-boxing process and optimizing human effort, a single-step, cost-effective, ultra-fast and environmentally benign synthesis suitable for industrial production of nanocrystalline ZnO, and Ag-doped ZnO has been reported in this paper. The synthesis based on microwave-supported aqueous solution method used zinc acetate dehydrate and silver nitrate as precursors for fabrication of nanorods. The synthesized products were characterized by X-ray diffractometry (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman spectroscopy and UV-Vis-NIR spectroscopy. The undoped and Ag-doped ZnO nanorods crystallized in a hexagonal wurtzite structure having spindle-like morphology. The blue shift occurred at absorption edge of Ag-doped ZnO around 260 nm compared to 365 nm of bulk ZnO. The red shift occurred at Raman peak site of 434 cm-1 compared to characteristic wurtzite phase peak of ZnO (437 cm-1). The bandgap energies were found to be 3.10 eV, 3.11 eV and 3.18 eV for undoped, 1% Ag-doped, and 3% Ag-doped ZnO samples, respectively. The TEM results provided average particle sizes of 17 nm, 15 nm and 13 nm for undoped, and 1% and 3% Ag-doped ZnO samples, respectively.

A two-dimensional Zn coordination polymer with a three-dimensional supra-molecular architecture.

PubMed

Liu, Fuhong; Ding, Yan; Li, Qiuyu; Zhang, Liping

2017-10-01

The title compound, poly[bis-{μ 2 -4,4'-bis-[(1,2,4-triazol-1-yl)meth-yl]biphenyl-κ 2 N 4 : N 4' }bis-(nitrato-κ O )zinc(II)], [Zn(NO 3 ) 2 (C 18 H 16 N 6 ) 2 ] n , is a two-dimensional zinc coordination polymer constructed from 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl units. It was synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. The Zn II cation is located on an inversion centre and is coordinated by two O atoms from two symmetry-related nitrate groups and four N atoms from four symmetry-related 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl ligands, forming a distorted octa-hedral {ZnN 4 O 2 } coordination geometry. The linear 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl ligand links two Zn II cations, generating two-dimensional layers parallel to the crystallographic (132) plane. The parallel layers are connected by C-H⋯O, C-H⋯N, C-H⋯π and π-π stacking inter-actions, resulting in a three-dimensional supra-molecular architecture.

Study of a high-resolution, 3-D positioning cadmium zinc telluride detector for PET

PubMed Central

Gu, Y; Matteson, J L; Skelton, R T; Deal, A C; Stephan, E A; Duttweiler, F; Gasaway, T M; Levin, C S

2011-01-01

This paper investigates the performance of 1 mm resolution Cadmium Zinc Telluride (CZT) detectors for positron emission tomography (PET) capable of positioning the 3-D coordinates of individual 511 keV photon interactions. The detectors comprise 40 mm × 40 mm × 5 mm monolithic CZT crystals that employ a novel cross-strip readout with interspersed steering electrodes to obtain high spatial and energy resolution. The study found a single anode FWHM energy resolution of 3.06±0.39% at 511 keV throughout most the detector volume. Improved resolution is expected with properly shielded front-end electronics. Measurements made using a collimated beam established the efficacy of the steering electrodes in facilitating enhanced charge collection across anodes, as well as a spatial resolution of 0.44±0.07 mm in the direction orthogonal to the electrode planes. Finally, measurements based on coincidence electronic collimation yielded a point spread function with 0.78±0.10 mm FWHM, demonstrating 1 mm spatial resolution capability transverse to the anodes – as expected from the 1 mm anode pitch. These findings indicate that the CZT-based detector concept has excellent performance and shows great promise for a high-resolution PET system. PMID:21335649

Positioning true coincidences that undergo inter-and intra-crystal scatter for a sub-mm resolution cadmium zinc telluride-based PET system

NASA Astrophysics Data System (ADS)

Abbaszadeh, Shiva; Chinn, Garry; Levin, Craig S.

2018-01-01

The kinematics of Compton scatter can be used to estimate the interaction sequence of inter-crystal scatter interactions in 3D position-sensitive cadmium zinc telluride (CZT) detectors. However, in the case of intra-crystal scatter in a ‘cross-strip’ CZT detector slab, multiple anode and cathode strips may be triggered, creating position ambiguity due to uncertainty in possible combinations of anode-cathode pairings. As a consequence, methods such as energy-weighted centroid are not applicable to position the interactions. In practice, since the event position is uncertain, these intra-crystal scatters events are discarded. In this work, we studied using Compton kinematics and a ‘direction difference angle’ to provide a method to correctly identify the anode-cathode pair corresponding to the first interaction position in an intra-crystal scatter event. GATE simulation studies of a NEMA NU4 image quality phantom in a small animal positron emission tomography under development composed of 192, 40~mm×40~mm×5 mm CZT crystals shows that 47% of total numbers of multiple-interaction photon events (MIPEs) are intra-crystal scatter with a 100 keV lower energy threshold per interaction. The sensitivity of the system increases from 0.6 to 4.10 (using 10 keV as system lower energy threshold) by including rather than discarding inter- and intra-crystal scatter. The contrast-to-noise ratio (CNR) also increases from 5.81+/-0.3 to 12.53+/-0.37 . It was shown that a higher energy threshold limits the capability of the system to detect MIPEs and reduces CNR. Results indicate a sensitivity increase (4.1 to 5.88) when raising the lower energy threshold (10 keV to 100 keV) for the case of only two-interaction events. In order to detect MIPEs accurately, a low noise system capable of a low energy threshold (10 keV) per interaction is desired.

Synthesis, spectral and thermal studies of pyridyl adducts of Zn(II) and Cd(II) dithiocarbamates, and their use as single source precursors for ZnS and CdS nanoparticles.

PubMed

Onwudiwe, Damian C; Strydom, Christien A; Oluwafemi, Oluwatobi S; Hosten, Eric; Jordaan, Anine

2014-06-21

The synthesis, spectroscopic characterisation, and thermal studies of pyridyl adducts of Zn(II) and Cd(II) complexes of N-ethyl-N-phenyl dithiocarbamate, represented as [ZnL2py] and [CdL2py2], are reported. Single-crystal X-ray structural analysis of the Zn compound showed that it is five-coordinate with four sulphurs from dithiocarbamate and one nitrogen from pyridine in a distorted square pyramidal geometry. The thermogravimetric studies indicate that the zinc and cadmium compounds undergo fast weight loss, and the temperature at maximum rate of decomposition is at 277 °C and 265 °C respectively, to give the metal (Zn or Cd) sulphide residues. These compounds were used as single molecule precursors to produce nanocrystalline MS (M = Zn, Cd) after thermolysis in hexadecylamine. The morphological and optical properties of the resulting MS nanocrystallites were investigated using transmission electron microscopy (TEM), scanning electron microscopy (SEM), UV-Vis absorption and photoluminescence (PL) spectroscopy, and powdered X-ray diffraction (XRD). By varying the growth time, the temporal evolution of the optical properties and morphology of the nanocrystals were investigated.

Electronic and structural characteristics of zinc-blende wurtzite biphasic homostructure GaN nanowires

DOE PAGES

Jacobs, Benjamin W.; Ayres, Virginia M.; Petkov, Mihail P.; ...

2007-04-07

Here, we report a new biphasic crystalline wurtzite/zinc-blende homostructure in gallium nitride nanowires. Cathodoluminescence was used to quantitatively measure the wurtzite and zinc-blende band gaps. High-resolution transmission electron microscopy was used to identify distinct wurtzite and zinc-blende crystalline phases within single nanowires through the use of selected area electron diffraction, electron dispersive spectroscopy, electron energy loss spectroscopy, and fast Fourier transform techniques. A mechanism for growth is identified.

Electronic and structural characteristics of zinc-blende wurtzite biphasic homostructure GaN nanowires.

PubMed

Jacobs, Benjamin W; Ayres, Virginia M; Petkov, Mihail P; Halpern, Joshua B; He, Maoqi; Baczewski, Andrew D; McElroy, Kaylee; Crimp, Martin A; Zhang, Jiaming; Shaw, Harry C

2007-05-01

We report a new biphasic crystalline wurtzite/zinc-blende homostructure in gallium nitride nanowires. Cathodoluminescence was used to quantitatively measure the wurtzite and zinc-blende band gaps. High-resolution transmission electron microscopy was used to identify distinct wurtzite and zinc-blende crystalline phases within single nanowires through the use of selected area electron diffraction, electron dispersive spectroscopy, electron energy loss spectroscopy, and fast Fourier transform techniques. A mechanism for growth is identified.

ZnO/Sn:In2O3 and ZnO/CdTe band offsets for extremely thin absorber photovoltaics

NASA Astrophysics Data System (ADS)

Kaspar, T. C.; Droubay, T.; Jaffe, J. E.

2011-12-01

Band alignments were measured by x-ray photoelectron spectroscopy for thin films of ZnO on polycrystalline Sn:In2O3 (ITO) and single crystal CdTe. Hybrid density functional theory calculations of epitaxial zinc blende ZnO(001) on CdTe(001) were performed to compare with experiment. A conduction band (CB) offset of -0.6 eV was measured for ZnO/ITO, which is larger than desired for efficient electron injection. For ZnO/CdTe, the experimental conduction band offset of 0.25 eV is smaller than the calculated value of 0.67 eV, possibly due to the TeOx layer at the ZnO/CdTe interface. The measured conduction band offset for ZnO/CdTe is favorable for photovoltaic devices.

Sensitive and Specific Guest Recognition through Pyridinium-Modification in Spindle-Like Coordination Containers.

PubMed

Bhuvaneswari, Nagarajan; Dai, Feng-Rong; Chen, Zhong-Ning

2018-05-02

An elaborately designed pyridinium-functionalized octanuclear zinc(II) coordination container 1-Zn was prepared through the self-assembly of Zn 2+ , p-tert-butylsulfonylcalix[4]arene, and pyridinium-functionalized angular flexible dicarboxylate linker (H 2 BrL1). The structure was determined by a single-crystal X-ray diffractometer. 1-Zn displays highly sensitive and specific recognition to 2-picolylamine as revealed by drastic blueshifts of the absorption and emission spectra, ascribed to the decrease of intramolecular charge transfer (ICT) character of the container and the occurrence of intermolecular charge transfer between the host and guest molecules. The intramolecular charge transfer plays a key role in the modulation of the electronic properties and is tunable through endo-encapsulation of specific guest molecules. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modeling the Embrace of a Mutator: APOBEC Selection of Nucleic Acid Ligands.

PubMed

Salter, Jason D; Smith, Harold C

2018-05-23

The 11-member APOBEC (apolipoprotein B mRNA editing catalytic polypeptide-like) family of zinc-dependent cytidine deaminases bind to RNA and single-stranded DNA (ssDNA) and, in specific contexts, modify select (deoxy)cytidines to (deoxy)uridines. In this review, we describe advances made through high-resolution co-crystal structures of APOBECs bound to mono- or oligonucleotides that reveal potential substrate-specific binding sites at the active site and non-sequence-specific nucleic acid binding sites distal to the active site. We also discuss the effect of APOBEC oligomerization on functionality. Future structural studies will need to address how ssDNA binding away from the active site may enhance catalysis and the mechanism by which RNA binding may modulate catalytic activity on ssDNA. Copyright © 2018 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Quantitative mapping of zinc fluxes in the mammalian egg reveals the origin of fertilization-induced zinc sparks

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

Que, Emily L.; Bleher, Reiner; Duncan, Francesca E.

2014-12-15

Fertilization of a mammalian egg initiates a series of 'zinc sparks' that are necessary to induce the egg-to-embryo transition. Despite the importance of these zinc-efflux events little is known about their origin. To understand the molecular mechanism of the zinc spark we combined four physical approaches that resolve zinc distributions in single cells: a chemical probe for dynamic live-cell fluorescence imaging and a combination of scanning transmission electron microscopy with energy-dispersive spectroscopy, X-ray fluorescence microscopy and three-dimensional elemental tomography for high-resolution elemental mapping. We show that the zinc spark arises from a system of thousands of zinc-loaded vesicles, each ofmore » which contains, on average, 10(6) zinc atoms. These vesicles undergo dynamic movement during oocyte maturation and exocytosis at the time of fertilization. The discovery of these vesicles and the demonstration that zinc sparks originate from them provides a quantitative framework for understanding how zinc fluxes regulate cellular processes« less

Quantitative mapping of zinc fluxes in the mammalian egg reveals the origin of fertilization-induced zinc sparks.

PubMed

Que, Emily L; Bleher, Reiner; Duncan, Francesca E; Kong, Betty Y; Gleber, Sophie C; Vogt, Stefan; Chen, Si; Garwin, Seth A; Bayer, Amanda R; Dravid, Vinayak P; Woodruff, Teresa K; O'Halloran, Thomas V

2015-02-01

Fertilization of a mammalian egg initiates a series of 'zinc sparks' that are necessary to induce the egg-to-embryo transition. Despite the importance of these zinc-efflux events little is known about their origin. To understand the molecular mechanism of the zinc spark we combined four physical approaches that resolve zinc distributions in single cells: a chemical probe for dynamic live-cell fluorescence imaging and a combination of scanning transmission electron microscopy with energy-dispersive spectroscopy, X-ray fluorescence microscopy and three-dimensional elemental tomography for high-resolution elemental mapping. We show that the zinc spark arises from a system of thousands of zinc-loaded vesicles, each of which contains, on average, 10(6) zinc atoms. These vesicles undergo dynamic movement during oocyte maturation and exocytosis at the time of fertilization. The discovery of these vesicles and the demonstration that zinc sparks originate from them provides a quantitative framework for understanding how zinc fluxes regulate cellular processes.

Quantitative mapping of zinc fluxes in the mammalian egg reveals the origin of fertilization-induced zinc sparks

PubMed Central

Que, Emily L.; Bleher, Reiner; Duncan, Francesca E.; Kong, Betty Y.; Gleber, Sophie C.; Vogt, Stefan; Chen, Si; Garwin, Seth A.; Bayer, Amanda R.; Dravid, Vinayak; Woodruff, Teresa K.; O’Halloran, Thomas V.

2015-01-01

Fertilization of a mammalian egg induces a series of ‘zinc sparks’ that are necessary for inducing the egg-to-embryo transition. Despite the importance of these zinc efflux events little is known about their origin. To understand the molecular mechanism of the zinc spark we combined four physical approaches to resolve zinc distributions in single cells: a chemical probe for dynamic live-cell fluorescence imaging and a combination of scanning transmission electron microscopy with energy dispersive spectroscopy, X-ray fluorescence microscopy, and 3D elemental tomography for high resolution elemental mapping. We show that the zinc spark arises from a system of thousands of zinc-loaded vesicles, each of which contains, on average, 106 zinc atoms. These vesicles undergo dynamic movement during oocyte maturation and exocytosis at the time of fertilization. The discovery of these vesicles and the demonstration that zinc sparks originate from them provides a quantitative framework for understanding how zinc fluxes regulate cellular processes. PMID:25615666

Effect of precursor on epitaxially grown of ZnO thin film on p-GaN/sapphire (0 0 0 1) substrate by hydrothermal technique

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

Sahoo, Trilochan; Ju, Jin-Woo; Kannan, V.

2008-03-04

Single crystalline ZnO thin film on p-GaN/sapphire (0 0 0 1) substrate, using two different precursors by hydrothermal route at a temperature of 90 deg. C were successfully grown. The effect of starting precursor on crystalline nature, surface morphology and optical emission of the films were studied. ZnO thin films were grown in aqueous solution of zinc acetate and zinc nitrate. X-ray diffraction analysis revealed that all the thin films were single crystalline in nature and exhibited wurtzite symmetry and c-axis orientation. The thin films obtained with zinc nitrate had a more pitted rough surface morphology compared to the filmmore » grown in zinc acetate. However the thickness of the films remained unaffected by the nature of the starting precursor. Sharp luminescence peaks were observed from the thin films almost at identical energies but deep level emission was slightly prominent for the thin film grown in zinc nitrate.« less

3D imaging of intrinsic crystalline defects in zinc oxide by spectrally resolved two-photon fluorescence microscopy

NASA Astrophysics Data System (ADS)

Al-Tabich, A.; Inami, W.; Kawata, Y.; Jablonski, R.; Worasawat, S.; Mimura, H.

2017-05-01

We present a method for three-dimensional intrinsic defect imaging in zinc oxide (ZnO) by spectrally resolved two-photon fluorescence microscopy, based on the previously presented method of observing a photoluminescence distribution in wide-gap semiconductor crystals [Noor et al., Appl. Phys. Lett. 92(16), 161106 (2008)]. A tightly focused light beam radiated by a titanium-sapphire laser is used to obtain a two-photon excitation of selected area of the ZnO sample. Photoluminescence intensity of a specific spectral range is then selected by optical band pass filters and measured by a photomultiplier tube. Reconstruction of the specimen image is done by scanning the volume of interest by a piezoelectric positioning stage and measuring the spectrally resolved photoluminescence intensity at each point. The method has been proved to be effective at locating intrinsic defects of the ZnO crystalline structure in the volume of the crystal. The method was compared with other defect imaging and 3D imaging techniques like scanning tunneling microscopy and confocal microscopy. In both cases, our method shows superior penetration abilities and, as the only method, allows location of the defects of the chosen type in 3D. In this paper, we present the results of oxygen vacancies and zinc antisites imaging in ZnO nanorods.

Sponge-like nanoporous single crystals of gold

PubMed Central

Khristosov, Maria Koifman; Bloch, Leonid; Burghammer, Manfred; Kauffmann, Yaron; Katsman, Alex; Pokroy, Boaz

2015-01-01

Single crystals in nature often demonstrate fascinating intricate porous morphologies rather than classical faceted surfaces. We attempt to grow such crystals, drawing inspiration from biogenic porous single crystals. Here we show that nanoporous single crystals of gold can be grown with no need for any elaborate fabrication steps. These crystals are found to grow following solidification of a eutectic composition melt that forms as a result of the dewetting of nanometric thin films. We also present a kinetic model that shows how this nano-porous single-crystalline structure can be obtained, and which allows the potential size of the porous single crystal to be predicted. Retaining their single-crystalline nature is due to the fact that the full crystallization process is faster than the average period between two subsequent nucleation events. Our findings clearly demonstrate that it is possible to form single-crystalline nano porous metal crystals in a controlled manner. PMID:26554856

Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations.

PubMed

Illán-Cabeza, Nuria A; Jiménez-Pulido, Sonia B; Hueso-Ureña, Francisco; Peña-Ruiz, Tomás; Quirós-Olozábal, Miguel; Moreno-Carretero, Miguel N

2016-11-28

2,4-Bis(1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione-6-yl)-2,3-dihydro-2-methyl-1H-1,5-benzodiazepine (DLMBZD) has been prepared and its molecular and crystal structures have been determined from spectral and XRD data. The benzodiazepine ligand was reacted with zinc(ii), cadmium(ii) and mercury(ii) chloride, bromide and iodide to give complexes with general formula [M(DLMBZD)X 2 ]. The complexes have been synthesized and characterized by IR, NMR and elemental analysis. The structure of seven complexes has been obtained by single crystal X-ray diffraction. In all the cases, the metal is (2 + 2 + 1)-five-coordinated by two halide ligands, two nitrogen atoms from pyrazine and diazepine rings and a carbonyl oxygen from a pteridine ring. The coordinated-metal environment is a square-based pyramid, with increasing trigonality from Hg(ii) to Zn(ii) complexes. To coordinate the metals, the ligand folds itself, establishing four intramolecular σ-π interactions with the pyrimidine and pyrazine rings. A topological analysis of the electron density using the Quantum Theory of Atoms in Molecules and the complexes stability has been performed.

Synthesis, structure, photoluminescence and antitumour activity of zinc complex based on 2-(2-(1H-benzo-[d]imidazol-2-yl)benzyl)-1H-benzo-[d]imidazole

NASA Astrophysics Data System (ADS)

Che, Zhijian; Wang, Shaoxiang; Liu, Shenggui; Li, Guobi; Wu, Qiting; Lin, Chunyu; Kong, Linglang; Wang, Sheng

2015-01-01

A new complex [Zn(bbb)Cl2]·DMF, where bbb is 2-(2-(1H-benzo[d]imidazol-2-yl)benzyl)-1H-benzo[d]imidazole, was synthesized and characterized by element analysis, 1H NMR and X-ray single crystal structure analyses. For complex: crystal system, triclinic, space group, P-1, a = 9.4661(13), b = 10.3534(14), c = 13.0025(18) Å, α = 73.477(2), β = 80.743(2), γ = 88.658(2)°, V = 1205.5(3) Å3, Z = 2. In this complex, the Zn2+ distorted tetrahedron geometry is coordinated by two nitrogen atoms from 2-(2-(1H-benzo[d]imidazol-2-yl)benzyl)-1H-benzo[d]imidazole and two Cl-. The complex emits yellow green luminescence with the maximal emission peak at 550 nm in DMF solution. The complex exhibits inhibition on the growth of Eca109 cancer cell with IC50 value of 8.9 ± 1.1 μM, which was lower than that of cisplatin (14.3 ± 1.4 μM). This complex has potential application in treatment of esophageal cancer.

Crystal and Solution Structures of a Prokaryotic M16B Peptidase: an Open and Shut Case

PubMed Central

Aleshin, Alexander E.; Gramatikova, Svetlana; Hura, Gregory L.; Bobkov, Andrey; Strongin, Alex Y.; Stec, Boguslaw; Tainer, John A.; Liddington, Robert C.; Smith, Jeffrey W.

2013-01-01

SUMMARY The M16 family of zinc peptidases comprises a pair of homologous domains that form two halves of a ‘‘clam-shell’’ surrounding the active site. The M16A and M16C subfamilies form one class (‘‘peptidasomes’’): they degrade 30–70 residue peptides, and adopt both open and closed conformations. The eukaryotic M16B subfamily forms a second class (‘‘processing proteases’’): they adopt a single partly-open conformation that enables them to cleave signal sequences from larger proteins. Here, we report the solution and crystal structures of a prokaryotic M16B peptidase, and demonstrate that it has features of both classes: thus, it forms stable ‘‘open’’ homodimers in solution that resemble the processing proteases; but the clam-shell closes upon binding substrate, a feature of the M16A/C peptidasomes. Moreover, clam-shell closure is required for proteolytic activity. We predict that other prokaryotic M16B family members will form dimeric peptidasomes, and propose a model for the evolution of the M16 family. PMID:19913481

Studies on N-picolinoyl-N‧-benzothioylhydrazide and its Zn(II) complex: Synthesis, structure, antibacterial activity, thermal analysis and DFT calculation

NASA Astrophysics Data System (ADS)

Kushawaha, S. K.; Dani, R. K.; Bharty, M. K.; Chaudhari, U. K.; Sharma, V. K.; Kharwar, R. N.; Singh, N. K.

2014-04-01

A new Zn(II) complex [Zn(pbth)2] (where Hpbth = N-picolinoyl-N‧-benzothioylhydrazide) has been synthesized and characterized by elemental analyses, IR, UV-Visible and single crystal X-ray data. The distorted octahedral complex [Zn(pbth)2] crystallizes in monoclinic system with space group C2/c and is stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. The optimized molecular geometry of N-picolinoyl-N‧-benzothioylhydrazide (Hpbth) and the zinc complex in the ground state have been calculated by using the DFT method using B3LYP functional with 6-311 G(d,p){C,H,N,O,S}/Lanl2DZ basis set. The results of the optimized molecular geometry are presented and compared with the experimental X-ray diffraction data. In addition, quantum chemical calculations of Hpbth and the complex, molecular electrostatic potential (MEP), contour map and frontier molecular orbital analysis were performed. The solid state electrical conductivity and thermal behaviour (TGA) of the complex were investigated. The bioefficacy of the complex has been examined against the growth of bacteria in vitro to evaluate its anti-microbial potential.

Structural properties and defects of GaN crystals grown at ultra-high pressures: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Xie, Quan; Tian, Zean; Chen, Qian; Liang, Yongchao; Ren, Lei; Hu, Xuechen

2018-01-01

The growth of GaN crystals at different pressures was studied by molecular dynamics simulation employing the Stillinger-Weber potential, and their structural properties and defects were characterized using the radial distribution function, the Voronoi polyhedron index method, and a suitable visualization technology. Crystal structures formed at 0, 1, 5, 10, and 20 GPa featured an overwhelming number of <4 0 0 0> Voronoi polyhedra, whereas amorphous structures comprising numerous disordered polyhedra were produced at 50 GPa. During quenching, coherent twin boundaries were easily formed between zinc-blende and wurtzite crystal structures in GaN. Notably, point defects usually appeared at low pressure, whereas dislocations were observed at high pressure, since the simultaneous growth of two crystal grains with different crystal orientations and their boundary expansion was hindered in the latter case, resulting in the formation of a dislocation between these grains.

(012)-cut chalcopyrite ZnGeP2 as a high-bandwidth terahertz electro-optic detection crystal

NASA Astrophysics Data System (ADS)

Carnio, B. N.; Greig, S. R.; Firby, C. J.; Zawilski, K. T.; Schunemann, P. G.; Elezzabi, A. Y.

2017-02-01

The detection properties of a chalcopyrite zinc germanium diphosphide (ZnGeP2, ZGP) electro-optic (EO) crystal, having thickness of 1080 μm and cut along the <012> plane, is studied in the terahertz (THz) frequency range. Outstanding phase matching is achieved between the optical probe pulse and the THz frequency components, leading to a large EO detection bandwidth. ZGP has the ability to measure frequencies that are 1.3 and 1.2 times greater than that of ZnTe for crystal thicknesses of 1080 and 500 μm, respectively. Furthermore, the ZGP crystal is able to detect frequency components that are >=4.6 times larger than both ZnSe and GaP (for crystal thicknesses of 1080 μm) and >=2.2 times larger than ZnSe and GaP (for crystal thicknesses of 500 μm).

Structure of the Zinc-Bound Amino-Terminal Domain of the NMDA Receptor NR2B Subunit

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

Karakas, E.; Simorowski, N; Furukawa, H

2009-01-01

N-methyl-D-aspartate (NMDA) receptors belong to the family of ionotropic glutamate receptors (iGluRs) that mediate the majority of fast excitatory synaptic transmission in the mammalian brain. One of the hallmarks for the function of NMDA receptors is that their ion channel activity is allosterically regulated by binding of modulator compounds to the extracellular amino-terminal domain (ATD) distinct from the L-glutamate-binding domain. The molecular basis for the ATD-mediated allosteric regulation has been enigmatic because of a complete lack of structural information on NMDA receptor ATDs. Here, we report the crystal structures of ATD from the NR2B NMDA receptor subunit in the zinc-freemore » and zinc-bound states. The structures reveal the overall clamshell-like architecture distinct from the non-NMDA receptor ATDs and molecular determinants for the zinc-binding site, ion-binding sites, and the architecture of the putative phenylethanolamine-binding site.« less

Hybrid metal organic scintillator materials system and particle detector

DOEpatents

Bauer, Christina A.; Allendorf, Mark D.; Doty, F. Patrick; Simmons, Blake A.

2011-07-26

We describe the preparation and characterization of two zinc hybrid luminescent structures based on the flexible and emissive linker molecule, trans-(4-R,4'-R') stilbene, where R and R' are mono- or poly-coordinating groups, which retain their luminescence within these solid materials. For example, reaction of trans-4,4'-stilbenedicarboxylic acid and zinc nitrate in the solvent dimethylformamide (DMF) yielded a dense 2-D network featuring zinc in both octahedral and tetrahedral coordination environments connected by trans-stilbene links. Similar reaction in diethylformamide (DEF) at higher temperatures resulted in a porous, 3-D framework structure consisting of two interpenetrating cubic lattices, each featuring basic to zinc carboxylate vertices joined by trans-stilbene, analogous to the isoreticular MOF (IRMOF) series. We demonstrate that the optical properties of both embodiments correlate directly with the local ligand environments observed in the crystal structures. We further demonstrate that these materials produce high luminescent response to proton radiation and high radiation tolerance relative to prior scintillators. These features can be used to create sophisticated scintillating detection sensors.

ALLOY COATINGS AND METHOD OF APPLYING

DOEpatents

Eubank, L.D.; Boller, E.R.

1958-08-26

A method for providing uranium articles with a pro tective coating by a single dip coating process is presented. The uranium article is dipped into a molten zinc bath containing a small percentage of aluminum. The resultant product is a uranium article covered with a thin undercoat consisting of a uranium-aluminum alloy with a small amount of zinc, and an outer layer consisting of zinc and aluminum. The article may be used as is, or aluminum sheathing may then be bonded to the aluminum zinc outer layer.

Growth of single crystals of BaFe12O19 by solid state crystal growth

NASA Astrophysics Data System (ADS)

Fisher, John G.; Sun, Hengyang; Kook, Young-Geun; Kim, Joon-Seong; Le, Phan Gia

2016-10-01

Single crystals of BaFe12O19 are grown for the first time by solid state crystal growth. Seed crystals of BaFe12O19 are buried in BaFe12O19+1 wt% BaCO3 powder, which are then pressed into pellets containing the seed crystals. During sintering, single crystals of BaFe12O19 up to ∼130 μm thick in the c-axis direction grow on the seed crystals by consuming grains from the surrounding polycrystalline matrix. Scanning electron microscopy-energy dispersive spectroscopy analysis shows that the single crystal and the surrounding polycrystalline matrix have the same chemical composition. Micro-Raman scattering shows the single crystal to have the BaFe12O19 structure. The optimum growth temperature is found to be 1200 °C. The single crystal growth behavior is explained using the mixed control theory of grain growth.

The Antimicrobial Properties of Zinc-Releasing Bioceramics

NASA Astrophysics Data System (ADS)

He, Xin

Up to 80% of nosocomial infections are caused by biofilm-producing bacteria such as Staphylococci and Pseudomonas aeruginosa. These types of microorganisms can become resistant to antibiotics and are difficult to eliminate. As such, there is tremendous interest in developing bioactive implant materials that can help to minimize these post- operative infections. Using water-based chemistry, we developed an economical, biodegradable and biocompatible orthopedic implant material consisting of zinc- doped hydroxyapatite (HA), which mimics the main inorganic component of the bone. Because the crystallinity of HA is typically too compact for efficient drug release, we substituted calcium ions in HA with zinc during the synthesis step to perturb the crystal structure. An added benefit is that zinc itself is a microelement of the human body with anti-inflammatory property, and we hypothesized that Zn-doped HA is an inherently antibacterial material. All HA samples were synthesized by a co-precipitation method using aqueous solutions of Zinc nitrate, Calcium Nitrate, and Ammonium Phosphate. XRD data showed that Zn was successfully incorporated into the HA. The effectiveness of Zn-doped HA against a model biofilm-forming bacterium is currently being evaluated using a wild-type strain and a streptomycin- resistant strain of Pseudomonas syringae pv. papulans (Psp) which is a plant pathogen isolated from diseased apples. Key words: Hydroxyapatite, Zinc, Citrate, Pseudomonas, Antibacterial.

Corrosion-Resistant Alkyd Coatings

DTIC Science & Technology

1992-02-18

molecule. Examples of such acid compounds include the aliphatic saturated dibasic acids such as succinic acid , adipic acid , azelaic acid , sebacic...of a benzoic acid . 15. SUBJECT TERMS corrosion control, single topcoat, one coat 16. SECURITY CLASSIFICATION OF: unclassified a. REPORT...consisting essentially of critical amounts of at least one zinc phos- phate, zinc molybdate and at least one zinc salt of a benzoic acid . 15

Evaluation of mechanical properties of some glycine complexes

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

Nagaraju, D.; Raja Shekar, P. V., E-mail: pvrsleo@gmail.com; Chandra, Ch. Sateesh

2014-04-24

The variation of Vickers hardness with load for (101) glycine zinc chloride (GZC), (001) glycine lithium sulphate (GLS), (001) triglycine sulphate (TGS) and (010) glycine phosphite (GPI) crystals was studied. From the cracks initiated along the corners of the indentation impression, crack lengths were measured and the fracture toughness value and brittle index number were determined. The hardness related parameters viz. yield strength and Young’s modulus were also estimated. The anisotropic nature of the crystals was studied using Knoop indentation technique.

Crystal structures of ZnCl2·2.5H2O, ZnCl2·3H2O and ZnCl2·4.5H2O

PubMed Central

Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

2014-01-01

The formation of different complexes in aqueous solutions is an important step in understanding the behavior of zinc chloride in water. The structure of concentrated ZnCl2 solutions is governed by coordination competition of Cl− and H2O around Zn2+. According to the solid–liquid phase diagram, the title compounds were crystallized below room temperature. The structure of ZnCl2·2.5H2O contains Zn2+ both in a tetra­hedral coordination with Cl− and in an octa­hedral environment defined by five water mol­ecules and one Cl− shared with the [ZnCl4]2− unit. Thus, these two different types of Zn2+ cations form isolated units with composition [Zn2Cl4(H2O)5] (penta­aqua-μ-chlorido-tri­chlorido­di­zinc). The trihydrate {hexa­aqua­zinc tetra­chlorido­zinc, [Zn(H2O)6][ZnCl4]}, consists of three different Zn2+ cations, one of which is tetra­hedrally coordinated by four Cl− anions. The two other Zn2+ cations are each located on an inversion centre and are octa­hedrally surrounded by water mol­ecules. The [ZnCl4] tetra­hedra and [Zn(H2O)6] octa­hedra are arranged in alternating rows parallel to [001]. The structure of the 4.5-hydrate {hexa­aqua­zinc tetra­chlorido­zinc trihydrate, [Zn(H2O)6][ZnCl4]·3H2O}, consists of isolated octa­hedral [Zn(H2O)6] and tetra­hedral [ZnCl4] units, as well as additional lattice water mol­ecules. O—H⋯O hydrogen bonds between the water mol­ecules as donor and ZnCl4 tetra­hedra and water mol­ecules as acceptor groups leads to the formation of a three-dimensional network in each of the three structures. PMID:25552980

DNA Glycosylases Search for and Remove Oxidized DNA Bases

PubMed Central

Wallace, Susan S.

2014-01-01

The following mini review summarizes recent research from the Author’s laboratory as presented to the Environmental Mutagen Society in October 2012. It provides an overview of the DNA glycosylases that recognize oxidized DNA bases using the Fpg/Nei family of DNA glycosylases as models for how structure can inform function. For example, even though human NEIL1 and the plant and fungal orthologs lack the zinc finger shown to be required for binding, DNA crystal structures revealed a “zincless finger” with the same properties. Also the “lesion recognition loop” is not involved in lesion recognition rather stabilization of 8-oxoG in the active site pocket. Unlike the other Fpg/Nei family members, Neil3 lacks two of the three void-filling residues that stabilize the duplex and interact with the opposite strand which may account for its preference for lesions in single stranded DNA. We also showed, using single molecule approaches, that DNA glycosylases search for their substrates in a sea of undamaged DNA by using a wedge residue that is inserted into the DNA helix to probe for the presence of damage. PMID:24123395

Coordination polymer-derived nano-sized zinc ferrite with excellent performance in nitro-explosive detection.

PubMed

Singha, Debal Kanti; Mahata, Partha

2017-08-29

Herein, a mixed metal coordination polymer, {(H 2 pip)[Zn 1/3 Fe 2/3 (pydc-2,5) 2 (H 2 O)]·2H 2 O} 1 {where H 2 pip = piperazinediium and pydc-2,5 = pyridine-2,5-dicarboxylate}, was successfully synthesized using a hydrothermal technique. To confirm the structure and phase purity of 1, single crystals of an isomorphous pure Fe compound, {(H 2 pip)[Fe(pydc-2,5) 2 (H 2 O)]·2H 2 O} 1a, were synthesized based on similar synthetic conditions. Single crystal X-ray data of 1a confirmed the one-dimensional anionic metal-organic coordination polymer hydrogen bonded with protonated piprazine (piperazinediium) and lattice water molecules. The phase purity of 1 and 1a were confirmed via powder X-ray diffraction. Compound 1 was systematically characterized using IR, TGA, SEM, and EDX elemental mapping analysis. Compound 1 was used as a single source precursor for the preparation of nano-sized ZnFe 2 O 4 via thermal decomposition. The as-obtained ZnFe 2 O 4 was fully characterized using PXRD, SEM, TEM, and EDX elemental mapping analysis. It was found that ZnFe 2 O 4 was formed in its pure form with particle size in the nano-dimension. The aqueous dispersion of nano-sized ZnFe 2 O 4 exhibits a strong emission at 402 nm upon excitation at 310 nm. This emissive property was employed for luminescence-based detection of nitroaromatic explosives in an aqueous medium through luminescence quenching for the first time. Importantly, selective detections have been observed for phenolic nitroaromatics based on differential luminescence quenching behaviour along with a detection limit of 57 ppb for 2,4,6-trinitrophenol (TNP) in water.

Molecular docking and dynamics simulation study on the influence of Zn2+ on the binding modes of aggrecanase with its inhibitors.

PubMed

Suganya, Panneer S R; Kalva, Sukesh; Saleena, Lilly M

2014-01-01

Zinc plays a vital role in structural organization, regulation of function and stabilization of the folded protein, which ultimately activates or inactivates the binding sites of the protein. Its transition makes a major change in the protein and its binding affinity. The ligand binding aggrecanases can be influenced by Zn2+ ions; therefore the study focuses on checking the binding mode in the presence and absence of zinc using Docking and Molecular dynamics simulation. The crystal structure with zinc was considered as wild type (ADAMTS-4-1Zn2+, ADAMTS-5-1Zn2+) and the crystal structure without zinc was considered as the mutant type (ADAMTS-4-0Zn2+, ADAMTS-5-0Zn2+). Mutations were made manually by deleting the zinc atom. ADAMTS-4-1Zn2+ had the best Glide score of -12.66 kcal·mol−1, whereas ADAMTS-4-0Zn2+ had -11.69 kcal·mol−1. ADAMTS-4-1Zn2+ had the best glide energy of -72.29 kcal·mol−1, whereas ADAMTS-4-0Zn2+ had-68.44 kcal·mol−1. ADAMTS-4-1Zn2+ had the best glide e-model of -116.34, whereas ADAMTS-4-0Zn2+ had -104.264. The RMSD value for ADAMTS-4-1Zn2+ and ADAMTS-4-0Zn2+ was 1.9. These results suggested that the absence of zinc decreases the binding affinity of ADAMTS-4 with its inhibitor. ADAMTS-5-1Zn2+ had the best Glide score of -8.32 kcal·mol−1, whereas ADAMTS-5-0Zn2+ had -6.62 kcal·mol−1. ADAMTS-5-1Zn2+ had the best glide energy of -70.28 kcal·mol−1, whereas ADAMTS-5-0Zn2+ had -66.02 kcal·mol−1. ADAMTS-5-1Zn2+ had the best glide e-model of-108.484, whereas ADAMTS-5-0Zn2+ had -93.81. The RMSD value for ADAMTS-5-1Zn2+ and ADAMTS-5-0Zn2+ was 0.48Å. These results confirmed that the absence of zinc decreased the binding affinity of ADAMTS-5 with its inhibitor whereas the presence extended the docking energy range and strengthened the binding affinity. Per-residue interaction study, MM-GBSA and Molecular Dynamics showed that all the four complexes underwent extensive structural changes whereas the complex with zinc was stable throughout the simulation period.

Active zinc-blende III-nitride photonic structures on silicon

NASA Astrophysics Data System (ADS)

Sergent, Sylvain; Kako, Satoshi; Bürger, Matthias; Blumenthal, Sarah; Iwamoto, Satoshi; As, Donat Josef; Arakawa, Yasuhiko

2016-01-01

We use a layer transfer method to fabricate free-standing photonic structures in a zinc-blende AlN epilayer grown by plasma-assisted molecular beam epitaxy on a 3C-SiC pseudosubstrate and containing GaN quantum dots. The method leads to the successful realization of microdisks, nanobeam photonic crystal cavities, and waveguides integrated on silicon (100) and operating at short wavelengths. We assess the quality of such photonic elements by micro-photoluminescence spectroscopy in the visible and ultraviolet ranges, and extract the absorption coefficient of ZB AlN membranes (α ˜ (2-5) × 102 cm-1).

Zinc oxide nano-rods based glucose biosensor devices fabrication

NASA Astrophysics Data System (ADS)

Wahab, H. A.; Salama, A. A.; El Saeid, A. A.; Willander, M.; Nur, O.; Battisha, I. K.

2018-06-01

ZnO is distinguished multifunctional material that has wide applications in biochemical sensor devices. For extracellular measurements, Zinc oxide nano-rods will be deposited on conducting plastic substrate with annealing temperature 150 °C (ZNRP150) and silver wire with annealing temperature 250 °C (ZNRW250), for the extracellular glucose concentration determination with functionalized ZNR-coated biosensors. It was performed in phosphate buffer saline (PBS) over the range from 1 μM to 10 mM and on human blood plasma. The prepared samples crystal structure and surface morphologies were characterized by XRD and field emission scanning electron microscope FESEM respectively.

Quantitative mapping of zinc fluxes in the mammalian egg reveals the origin of fertilization-induced zinc sparks

DOE PAGES

Que, Emily L.; Bleher, Reiner; Duncan, Francesca E.; ...

2014-12-15

Fertilization of a mammalian egg induces a series of ‘zinc sparks’ that are necessary for inducing the egg-to-embryo transition. Despite the importance of these zinc efflux events little is known about their origin. To understand the molecular mechanism of the zinc spark we combined four physical approaches to resolve zinc distributions in single cells: a chemical probe for dynamic live-cell fluorescence imaging and a combination of scanning transmission electron microscopy with energy dispersive spectroscopy, X-ray fluorescence microscopy, and 3D elemental tomography for high resolution elemental mapping. Here we show that the zinc spark arises from a system of thousands ofmore » zinc-loaded vesicles, each of which contains, on average, 106 zinc atoms. These vesicles undergo dynamic movement during oocyte maturation and exocytosis at the time of fertilization. We conclude that the discovery of these vesicles and the demonstration that zinc sparks originate from them provides a quantitative framework for understanding how zinc fluxes regulate cellular processes.« less

Crucibleless crystal growth and Radioluminescence study of calcium tungstate single crystal fiber

NASA Astrophysics Data System (ADS)

Silva, M. S.; Jesus, L. M.; Barbosa, L. B.; Ardila, D. R.; Andreeta, J. P.; Silva, R. S.

2014-11-01

In this article, single phase and high optical quality scheelite calcium tungstate single crystal fibers were grown by using the crucibleless laser heated pedestal growth technique. The as-synthesized calcium tungstate powders used for shaping seed and feed rods were investigated by X-ray diffraction technique. As-grown crystals were studied by Raman spectroscopy and Radioluminescence measurements. The results indicate that in both two cases, calcined powder and single crystal fiber, only the expected scheelite CaWO4 phase was observed. It was verified large homogeneity in the crystal composition, without the presence of secondary phases. The Radioluminescence spectra of the as-grown single crystal fibers are in agreement with that present in Literature for bulk single crystals, presented a single emission band centered at 420 nm when irradiated with β-rays.

Structural, optical and field emission properties of urchin-shaped ZnO nanostructures.

PubMed

Al-Heniti, Saleh; Umar, Ahmad

2013-01-01

In this work, well-crystallized urchin-shaped ZnO structures were synthesized on silicon substrate by simple non-catalytic thermal evaporation process by using metallic zinc powder in the presence of oxygen as source materials for zinc and oxygen, respectively. The synthesized ZnO structures were characterized in detail in terms of their morphological, structural, optical and field emission properties. The detailed morphological investigations revealed that the synthesized structures possess urchin-shape and grown in high-density over the substrate surface. The detailed structural and optical characterizations revealed that the synthesized urchin-shaped ZnO structures are well-crystallized and exhibiting good optical properties. The field emission analysis for urchin-shaped ZnO structures exhibits a turn-on field of 4.6 V/microm. The emission current density reached to 0.056 mA/cm2 at an applied electrical field of 6.4 V/microm and shows no saturation. The calculated field enhancement factor 'beta', from the F-N plot, was found to be approximately 2.2 x 10(3).

Polymorphic improvement of Stillinger-Weber potential for InGaN

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

Zhou, Xiaowang W.; Jones, Reese E.; Chu, Kevin

A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds andmore » elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here in this paper, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.« less

Polymorphic improvement of Stillinger-Weber potential for InGaN

NASA Astrophysics Data System (ADS)

Zhou, X. W.; Jones, R. E.; Chu, K.

2017-12-01

A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.

Polymorphic improvement of Stillinger-Weber potential for InGaN

DOE PAGES

Zhou, Xiaowang W.; Jones, Reese E.; Chu, Kevin

2017-12-21

A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds andmore » elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here in this paper, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.« less

Synthesis and interface structures of zinc sulfide sheathed zinc-cadmium nanowire heterojunctions.

PubMed

Shen, Guozhen; Bando, Yoshio; Gao, Yihua; Golberg, Dmitri

2006-07-27

Zinc sulfide (ZnS) sheathed zinc (Zn)-cadmium (Cd) nanowire heterojunctions have been prepared by thermal evaporating of ZnS and CdS powders in a vertical induction furnace at 1200 degrees C. Studies found that both the Zn and Cd subnanowires, within a single nanoheterojunction, are single-crystallines with the growth directions perpendicular to the [210] plane, whereas the sheathed ZnS is polycrystalline with a thickness of ca. 5 nm. The Zn/Cd interface structure in the ZnS sheathed Zn-Cd nanowire heterojunctions was thoroughly experimentally studied by high-resolution transmission electron microscopy and theoretically studied using a near-coincidence site lattice (NCSL) concept. The results show that the Cd and Zn have a crystalline orientation relationship as [0001]Zn//[0001]Cd, (10(-)10)Zn//(10(-)10)Cd, (01(-)10)Zn//(01(-)10)Cd, and ((-)1100)Zn//((-)1100)Cd.

Single crystalline growth of a soluble organic semiconductor in a parallel aligned liquid crystal solvent using rubbing-treated polyimide films

NASA Astrophysics Data System (ADS)

Matsuzaki, Tomoya; Shibata, Yosei; Takeda, Risa; Ishinabe, Takahiro; Fujikake, Hideo

2017-01-01

For directional control of organic single crystals, we propose a crystal growth method using liquid crystal as the solvent. In this study, we examined the formation of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) single crystals using a parallel aligned liquid crystal (LC) cell and rubbing-treated polyimide films in order to clarify the effects of LC alignment on anisotropic C8-BTBT crystal growth. Based on the results, we found that the crystal growth direction of C8-BTBT single crystals was related to the direction of the aligned LC molecules because of rubbing treatment. Moreover, by optical evaluation, we found that the C8-BTBT single crystals have a aligned molecular structure.

On the discovery of an unusual luminescent pigment in Van Gogh's painting "Les bretonnes et le pardon de pont Aven"

NASA Astrophysics Data System (ADS)

Comelli, D.; Nevin, A.; Brambilla, A.; Osticioli, I.; Valentini, G.; Toniolo, L.; Fratelli, M.; Cubeddu, R.

2012-01-01

Spectrally and lifetime-resolved UV-induced luminescence imaging have been applied to the in situ analysis of Vincent Van Gogh's painting on paper "Les bretonnes et le pardon de pont Aven". The in situ investigation revealed the presence of an unusual microsecond green emission from the white painted areas of the watercolour, and this long-lived emission has not been reported in modern paintings by other authors. In order to attribute and suggest an identification of the luminescent pigment, our analysis was integrated with further measurements on commercially available modern white pigments (zinc white, Lithopone white, Blanc Fixe, zinc sulphide, and copper-doped zinc sulphide) and with an in-depth study of the synthesis processes of zinc-based pigments available at the end of the 19th century. Analysis suggested an attribution of the unusual emission from the Van Gogh painting to a particular variety of zinc sulphide pigment, characterized by the presence of copper impurities which were unintentionally introduced in the crystal matrix during its production. The present study is the first application of lifetime imaging for the mapping of long-lived luminescence from the semi-conductor pigment.

Naica Mine, Chihuahua, Mexico

NASA Image and Video Library

2007-10-02

The Naica mine in Chihuahua, Mexico, with its enormous gypsum crystals, may well be called the "Queen of the Giant Crystals localities." Though the Naica mine is no show mine, but still a working lead-zinc mine hosted in layered limestones, the first of several crystal caves was discovered in 1910. This "Cave of the Swords" contained extraordinary large sword-like selenite (gypsum) crystals up to 2 m long. In 2000 another crystal cave system was discovered at 300 m depth, even more spectacular than the original cave. Inside were free growing gypsum crystals up to 12 m long and 2 m in diameter. The ASTER image uses SWIR bands 4, 6, and 8 in RGB. Limestone is displayed in yellow-green colors, vegetation is red. The image was acquired February 16, 2004, covers an area of 26 x 23.5 km, and is located near 27.8 degrees north latitude, 105.5 degrees west longitude. The photo of crystals was taken from: http://www.thatcrystalsite.com/. http://photojournal.jpl.nasa.gov/catalog/PIA10615

Losses in Ferroelectric Materials

PubMed Central

Liu, Gang; Zhang, Shujun; Jiang, Wenhua; Cao, Wenwu

2015-01-01

Ferroelectric materials are the best dielectric and piezoelectric materials known today. Since the discovery of barium titanate in the 1940s, lead zirconate titanate ceramics in the 1950s and relaxor-PT single crystals (such as lead magnesium niobate-lead titanate and lead zinc niobate-lead titanate) in the 1980s and 1990s, perovskite ferroelectric materials have been the dominating piezoelectric materials for electromechanical devices, and are widely used in sensors, actuators and ultrasonic transducers. Energy losses (or energy dissipation) in ferroelectrics are one of the most critical issues for high power devices, such as therapeutic ultrasonic transducers, large displacement actuators, SONAR projectors, and high frequency medical imaging transducers. The losses of ferroelectric materials have three distinct types, i.e., elastic, piezoelectric and dielectric losses. People have been investigating the mechanisms of these losses and are trying hard to control and minimize them so as to reduce performance degradation in electromechanical devices. There are impressive progresses made in the past several decades on this topic, but some confusions still exist. Therefore, a systematic review to define related concepts and clear up confusions is urgently in need. With this objective in mind, we provide here a comprehensive review on the energy losses in ferroelectrics, including related mechanisms, characterization techniques and collections of published data on many ferroelectric materials to provide a useful resource for interested scientists and engineers to design electromechanical devices and to gain a global perspective on the complex physical phenomena involved. More importantly, based on the analysis of available information, we proposed a general theoretical model to describe the inherent relationships among elastic, dielectric, piezoelectric and mechanical losses. For multi-domain ferroelectric single crystals and ceramics, intrinsic and extrinsic energy loss mechanisms are discussed in terms of compositions, crystal structures, temperature, domain configurations, domain sizes and grain boundaries. The intrinsic and extrinsic contributions to the total energy dissipation are quantified. In domain engineered ferroelectric single crystals and ceramics, polarization rotations, domain wall motions and mechanical wave scatterings at grain boundaries are believed to control the mechanical quality factors of piezoelectric resonators. We show that a thorough understanding on the kinetic processes is critical in analyzing energy loss behavior and other time-dependent properties in ferroelectric materials. At the end of the review, existing challenges in the study and control of losses in ferroelectric materials are analyzed, and future perspective in resolving these issues is discussed. PMID:25814784

Losses in Ferroelectric Materials.

PubMed

Liu, Gang; Zhang, Shujun; Jiang, Wenhua; Cao, Wenwu

2015-03-01

Ferroelectric materials are the best dielectric and piezoelectric materials known today. Since the discovery of barium titanate in the 1940s, lead zirconate titanate ceramics in the 1950s and relaxor-PT single crystals (such as lead magnesium niobate-lead titanate and lead zinc niobate-lead titanate) in the 1980s and 1990s, perovskite ferroelectric materials have been the dominating piezoelectric materials for electromechanical devices, and are widely used in sensors, actuators and ultrasonic transducers. Energy losses (or energy dissipation) in ferroelectrics are one of the most critical issues for high power devices, such as therapeutic ultrasonic transducers, large displacement actuators, SONAR projectors, and high frequency medical imaging transducers. The losses of ferroelectric materials have three distinct types, i.e., elastic, piezoelectric and dielectric losses. People have been investigating the mechanisms of these losses and are trying hard to control and minimize them so as to reduce performance degradation in electromechanical devices. There are impressive progresses made in the past several decades on this topic, but some confusions still exist. Therefore, a systematic review to define related concepts and clear up confusions is urgently in need. With this objective in mind, we provide here a comprehensive review on the energy losses in ferroelectrics, including related mechanisms, characterization techniques and collections of published data on many ferroelectric materials to provide a useful resource for interested scientists and engineers to design electromechanical devices and to gain a global perspective on the complex physical phenomena involved. More importantly, based on the analysis of available information, we proposed a general theoretical model to describe the inherent relationships among elastic, dielectric, piezoelectric and mechanical losses. For multi-domain ferroelectric single crystals and ceramics, intrinsic and extrinsic energy loss mechanisms are discussed in terms of compositions, crystal structures, temperature, domain configurations, domain sizes and grain boundaries. The intrinsic and extrinsic contributions to the total energy dissipation are quantified. In domain engineered ferroelectric single crystals and ceramics, polarization rotations, domain wall motions and mechanical wave scatterings at grain boundaries are believed to control the mechanical quality factors of piezoelectric resonators. We show that a thorough understanding on the kinetic processes is critical in analyzing energy loss behavior and other time-dependent properties in ferroelectric materials. At the end of the review, existing challenges in the study and control of losses in ferroelectric materials are analyzed, and future perspective in resolving these issues is discussed.

Ignition and growth modeling of detonation reaction zone experiments on single crystals of PETN and HMX

NASA Astrophysics Data System (ADS)

White, Bradley W.; Tarver, Craig M.

2017-01-01

It has long been known that detonating single crystals of solid explosives have much larger failure diameters than those of heterogeneous charges of the same explosive pressed or cast to 98 - 99% theoretical maximum density (TMD). In 1957, Holland et al. demonstrated that PETN single crystals have failure diameters of about 8 mm, whereas heterogeneous PETN charges have failure diameters of less than 0.5 mm. Recently, Fedorov et al. quantitatively determined nanosecond time resolved detonation reaction zone profiles of single crystals of PETN and HMX by measuring the interface particle velocity histories of the detonating crystals and LiF windows using a PDV system. The measured reaction zone time durations for PETN and HMX single crystal detonations were approximately 100 and 260 nanoseconds, respectively. These experiments provided the necessary data to develop Ignition and Growth (I&G) reactive flow model parameters for the single crystal detonation reaction zones. Using these parameters, the calculated unconfined failure diameter of a PETN single crystal was 7.5 +/- 0.5 mm, close to the 8 mm experimental value. The calculated failure diameter of an unconfined HMX single crystal was 15 +/- 1 mm. The unconfined failure diameter of an HMX single crystal has not yet been determined precisely, but Fedorov et al. detonated 14 mm diameter crystals confined by detonating a HMX-based plastic bonded explosive (PBX) without initially overdriving the HMX crystals.

Zinc and vitamin A supplementation fails to reduce sputum conversion time in severely malnourished pulmonary tuberculosis patients in Indonesia

PubMed Central

2010-01-01

Background A previous study showed that combination of zinc and vitamin A reduced sputum conversion time in pulmonary tuberculosis (TB) patients. Objective We studied the efficacy of which single micronutrient contributed more to the sputum conversion time. Methods In a double-blind randomized community trial, newly sputum smear positive pulmonary TB patients were assigned randomly to receive zinc, vitamin A, zinc + vitamin A or placebo on top of TB treatment. Patients were asked to deliver their sputum on weekly basis to measure positivity of the bacteria. Nutritional status, chest x-ray, hemoglobin, C-reactive protein (CRP), retinol and zinc level were examined prior to, after 2 and 6 months of treatment. Results Initially, 300 patients were enrolled, and 255 finished the treatment. Most patients were severely malnourished (mean BMI 16.5 ± 2.2 Kg/m2). Patients in the zinc + vitamin A group showed earlier sputum conversion time (mean 1.9 weeks) compared with that in the other groups; however the difference was not significant. Also, no benefit could be demonstrated of any of the used supplementations on clinical, nutritional, chest x-ray, or laboratory findings. Conclusions This study among severely malnourished TB patients, did not confirm that single or combined supplementation of zinc and vitamin A significantly reduced sputum conversion time or had other significant benefit. PMID:20920186

Zinc and vitamin A supplementation fails to reduce sputum conversion time in severely malnourished pulmonary tuberculosis patients in Indonesia.

PubMed

Pakasi, Trevino A; Karyadi, Elvina; Suratih, Ni Made Desy; Salean, Michael; Darmawidjaja, Nining; Bor, Hans; van der Velden, Koos; Dolmans, Wil M V; van der Meer, Jos W M

2010-09-28

A previous study showed that combination of zinc and vitamin A reduced sputum conversion time in pulmonary tuberculosis (TB) patients. We studied the efficacy of which single micronutrient contributed more to the sputum conversion time. In a double-blind randomized community trial, newly sputum smear positive pulmonary TB patients were assigned randomly to receive zinc, vitamin A, zinc + vitamin A or placebo on top of TB treatment. Patients were asked to deliver their sputum on weekly basis to measure positivity of the bacteria. Nutritional status, chest x-ray, hemoglobin, C-reactive protein (CRP), retinol and zinc level were examined prior to, after 2 and 6 months of treatment. Initially, 300 patients were enrolled, and 255 finished the treatment. Most patients were severely malnourished (mean BMI 16.5 ± 2.2 Kg/m2). Patients in the zinc + vitamin A group showed earlier sputum conversion time (mean 1.9 weeks) compared with that in the other groups; however the difference was not significant. Also, no benefit could be demonstrated of any of the used supplementations on clinical, nutritional, chest x-ray, or laboratory findings. This study among severely malnourished TB patients, did not confirm that single or combined supplementation of zinc and vitamin A significantly reduced sputum conversion time or had other significant benefit.

Secondary orientation effects in a single crystal superalloy under mechanical and thermal loads

NASA Technical Reports Server (NTRS)

Kalluri, Sreeramesh; Abdul-Aziz, Ali; Mcgaw, Michael A.

1991-01-01

The nickel-base single crystal superalloy PWA 1480 is a candidate blading material for the advanced turbopump development program of the SSME. In order to improve thermal fatigue resistance of the turbine blades, the single crystal superalloy PWA 1480 is grown along the low modulus zone axes (001) crystal orientation by a directional solidification process. Since cubic single crystal materials such as PWA 1480 exhibit anisotropic elastic behavior, the stresses developed within the single crystal superalloy due to mechanical and thermal loads are likely to be affected by the exact orientation of the secondary crystallographic direction with respect to the geometry of the turbine blade. The effects of secondary crystal orientation on the elastic response of single crystal PWA 1480 superalloy were investigated.

Homology modeling, molecular dynamics, and virtual screening of NorA efflux pump inhibitors of Staphylococcus aureus

PubMed Central

Bhaskar, Baki Vijaya; Babu, Tirumalasetty Muni Chandra; Reddy, Netala Vasudeva; Rajendra, Wudayagiri

2016-01-01

Emerging drug resistance in clinical isolates of Staphylococcus aureus might be implicated to the overexpression of NorA efflux pump which is capable of extruding numerous structurally diverse compounds. However, NorA efflux pump is considered as a potential drug target for the development of efflux pump inhibitors. In the present study, NorA model was constructed based on the crystal structure of glycerol-3-phosphate transporter (PDBID: 1PW4). Molecular dynamics (MD) simulation was performed using NAMD2.7 for NorA which is embedded in the hydrated lipid bilayer. Structural design of NorA unveils amino (N)- and carboxyl (C)-terminal domains which are connected by long cytoplasmic loop. N and C domains are composed of six transmembrane α-helices (TM) which exhibits pseudo-twofold symmetry and possess voluminous substrate binding cavity between TM helices. Molecular docking of reserpine, totarol, ferruginol, salvin, thioxanthene, phenothiazine, omeprazole, verapamil, nalidixic acid, ciprofloxacin, levofloxacin, and acridine to NorA found that all the molecules were bound at the large hydrophobic cleft and indicated significant interactions with the key residues. In addition, structure-based virtual screening was employed which indicates that 14 potent novel lead molecules such as CID58685302, CID58685367, CID5799283, CID5578487, CID60028372, ZINC12196383, ZINC72140751, ZINC72137843, ZINC39227983, ZINC43742707, ZINC12196375, ZINC66166948, ZINC39228014, and ZINC14616160 have highest binding affinity for NorA. These lead molecules displayed considerable pharmacological properties as evidenced by Lipinski rule of five and prophecy of toxicity risk assessment. Thus, the present study will be helpful in designing and synthesis of a novel class of NorA efflux pump inhibitors that restore the susceptibilities of drug compounds. PMID:27757014

Homology modeling, molecular dynamics, and virtual screening of NorA efflux pump inhibitors of Staphylococcus aureus.

PubMed

Bhaskar, Baki Vijaya; Babu, Tirumalasetty Muni Chandra; Reddy, Netala Vasudeva; Rajendra, Wudayagiri

2016-01-01

Emerging drug resistance in clinical isolates of Staphylococcus aureus might be implicated to the overexpression of NorA efflux pump which is capable of extruding numerous structurally diverse compounds. However, NorA efflux pump is considered as a potential drug target for the development of efflux pump inhibitors. In the present study, NorA model was constructed based on the crystal structure of glycerol-3-phosphate transporter (PDBID: 1PW4). Molecular dynamics (MD) simulation was performed using NAMD2.7 for NorA which is embedded in the hydrated lipid bilayer. Structural design of NorA unveils amino (N)- and carboxyl (C)-terminal domains which are connected by long cytoplasmic loop. N and C domains are composed of six transmembrane α-helices (TM) which exhibits pseudo-twofold symmetry and possess voluminous substrate binding cavity between TM helices. Molecular docking of reserpine, totarol, ferruginol, salvin, thioxanthene, phenothiazine, omeprazole, verapamil, nalidixic acid, ciprofloxacin, levofloxacin, and acridine to NorA found that all the molecules were bound at the large hydrophobic cleft and indicated significant interactions with the key residues. In addition, structure-based virtual screening was employed which indicates that 14 potent novel lead molecules such as CID58685302, CID58685367, CID5799283, CID5578487, CID60028372, ZINC12196383, ZINC72140751, ZINC72137843, ZINC39227983, ZINC43742707, ZINC12196375, ZINC66166948, ZINC39228014, and ZINC14616160 have highest binding affinity for NorA. These lead molecules displayed considerable pharmacological properties as evidenced by Lipinski rule of five and prophecy of toxicity risk assessment. Thus, the present study will be helpful in designing and synthesis of a novel class of NorA efflux pump inhibitors that restore the susceptibilities of drug compounds.

Analysis of Zinc Oxide Thin Films Synthesized by Sol-Gel via Spin Coating

NASA Astrophysics Data System (ADS)

Wolgamott, Jon Carl

Transparent conductive oxides are gaining an increasingly important role in optoelectronic devices such as solar cells. Doped zinc oxide is a candidate as a low cost and nontoxic alternative to tin doped indium oxide. Lab results have shown that both n-type and p-type zinc oxide can be created on a small scale. This can allow zinc oxide to be used as either an electrode as well as a buffer layer to increase efficiency and protect the active layer in solar cells. Sol-gel synthesis is emerging as a low temperature, low cost, and resource efficient alternative to producing transparent conducting oxides such as zinc oxide. For sol-gel derived zinc oxide thin films to reach their potential, research in this topic must continue to optimize the known processing parameters and expand to new parameters to tighten control and create novel processing techniques that improve performance. The processing parameters of drying and annealing temperatures as well as cooling rate were analyzed to see their effect on the structure of the prepared zinc oxide thin films. There were also preliminary tests done to modify the sol-gel process to include silver as a dopant to produce a p-type thin film. The results from this work show that the pre- and post- heating temperatures as well as the cooling rate all play their own unique role in the crystallization of the film. Results from silver doping show that more work needs to be done to create a sol-gel derived p-type zinc oxide thin film.

The effect of zinc injection on the increasing of Inconel 600 TT corrosion resistances

NASA Astrophysics Data System (ADS)

Febrianto; Sriyono; Widodo, Surip; Sunaryo, Geni Rina

2018-02-01

Many failures were found in reactor pressure vessel head penetration (RPV) head material. Those failures caused by boric acid corrosion, and from visual examination were found a big hole and white deposit crystal of boric acid during shutdown maintenance at David Besse reactor. Zinc Oxide addition in BWR reactor known as Zinc Injection that has purposed to reduce radiation exposure cause of Hydrogen addition. Beside reducing the radiation exposure, Zinc injection also has an effect in reducing material corrosion. The purpose of study is to determine the effect of zinc addition, boric acid, temperature also the effects of Cobalt Nitrate and Zinc Oxide addition to Inconel 600 TT as RPV head penetration material. The result in the BWR reactor experience will be implementated at PWR reactor, weather zinc oxide addition also has an effect in reducing the corrosion of Inconel 600. The method that used in this research is to observe the corrosion rates for Inconel 600 material using Potentiostat. Examination were conducted in 30, 40, 60, 70, 80 and 80 °C using 1000, 1500, 2000, 2500 and 3000 ppm boric acid concentration. The results showed that the corrosion rate for the material were very small, but the highest corrosion rate occurred in 3000 ppm boric acid concentration at 90 °C with Cobalt Nitrate addition, around 5.210 x 10-1 mpy. In the same condition at 3000 ppm boric acid concentration for temperature at 90 °C, Inconel 600 TT corrosion rate is smaller with Zinc oxide addition, around 4.631 x 10-1 mpy.

Piezoelectric single crystals for ultrasonic transducers in biomedical applications

PubMed Central

Zhou, Qifa; Lam, Kwok Ho; Zheng, Hairong; Qiu, Weibao; Shung, K. Kirk

2014-01-01

Piezoelectric single crystals, which have excellent piezoelectric properties, have extensively been employed for various sensors and actuators applications. In this paper, the state–of–art in piezoelectric single crystals for ultrasonic transducer applications is reviewed. Firstly, the basic principles and design considerations of piezoelectric ultrasonic transducers will be addressed. Then, the popular piezoelectric single crystals used for ultrasonic transducer applications, including LiNbO3 (LN), PMN–PT and PIN–PMN–PT, will be introduced. After describing the preparation and performance of the single crystals, the recent development of both the single–element and array transducers fabricated using the single crystals will be presented. Finally, various biomedical applications including eye imaging, intravascular imaging, blood flow measurement, photoacoustic imaging, and microbeam applications of the single crystal transducers will be discussed. PMID:25386032

A High-Resolution Crystal Structure of a Psychrohalophilic α–Carbonic Anhydrase from Photobacterium profundum Reveals a Unique Dimer Interface

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

Somalinga, Vijayakumar; Buhrman, Greg; Arun, Ashikha

Bacterial α–carbonic anhydrases (α-CA) are zinc containing metalloenzymes that catalyze the rapid interconversion of CO2 to bicarbonate and a proton. We report the first crystal structure of a pyschrohalophilic α–CA from a deep-sea bacterium, Photobacterium profundum. Size exclusion chromatography of the purified P. profundum α–CA (PprCA) reveals that the protein is a heterogeneous mix of monomers and dimers. Furthermore, an “in-gel” carbonic anhydrase activity assay, also known as protonography, revealed two distinct bands corresponding to monomeric and dimeric forms of PprCA that are catalytically active. The crystal structure of PprCA was determined in its native form and reveals a highlymore » conserved “knot-topology” that is characteristic of α–CA’s. Similar to other bacterial α–CA’s, PprCA also crystallized as a dimer. Furthermore, dimer interface analysis revealed the presence of a chloride ion (Cl-) in the interface which is unique to PprCA and has not been observed in any other α–CA’s characterized so far. Molecular dynamics simulation and chloride ion occupancy analysis shows 100% occupancy for the Cl- ion in the dimer interface. Zinc coordinating triple histidine residues, substrate binding hydrophobic patch residues, and the hydrophilic proton wire residues are highly conserved in PprCA and are identical to other well-studied α–CA’s.« less

Crystal structure of Spy0129, a Streptococcus pyogenes class B sortase involved in pilus assembly.

PubMed

Kang, Hae Joo; Coulibaly, Fasséli; Proft, Thomas; Baker, Edward N

2011-01-11

Sortase enzymes are cysteine transpeptidases that mediate the covalent attachment of substrate proteins to the cell walls of gram-positive bacteria, and thereby play a crucial role in virulence, infection and colonisation by pathogens. Many cell-surface proteins are anchored by the housekeeping sortase SrtA but other more specialised sortases exist that attach sub-sets of proteins or function in pilus assembly. The sortase Spy0129, or SrtC1, from the M1 SF370 strain of Streptococcus pyogenes is responsible for generating the covalent linkages between the pilin subunits in the pili of this organism. The crystal structure of Spy0129 has been determined at 2.3 Å resolution (R = 20.4%, Rfree  = 26.0%). The structure shows that Spy0129 is a class B sortase, in contrast to other characterised pilin polymerases, which belong to class C. Spy0129 lacks a flap believed to function in substrate recognition in class C enzymes and instead has an elaborated β6/β7 loop. The two independent Spy0129 molecules in the crystal show differences in the positions and orientations of the catalytic Cys and His residues, Cys221 and His126, correlated with movements of the β7/β8 and β4/β5 loops that respectively follow these residues. Bound zinc ions stabilise these alternative conformations in the crystal. This conformational variability is likely to be important for function although there is no evidence that zinc is involved in vivo.

In Vivo Biochemistry: Single-Cell Dynamics of Cyclic Di-GMP in Escherichia coli in Response to Zinc Overload.

PubMed

Yeo, Jongchan; Dippel, Andrew B; Wang, Xin C; Hammond, Ming C

2018-01-09

Intracellular signaling enzymes drive critical changes in cellular physiology and gene expression, but their endogenous activities in vivo remain highly challenging to study in real time and for individual cells. Here we show that flow cytometry can be performed in complex media to monitor single-cell population distributions and dynamics of cyclic di-GMP signaling, which controls the bacterial colonization program. These in vivo biochemistry experiments are enabled by our second-generation RNA-based fluorescent (RBF) biosensors, which exhibit high fluorescence turn-on in response to cyclic di-GMP. Specifically, we demonstrate that intracellular levels of cyclic di-GMP in Escherichia coli are repressed with excess zinc, but not with other divalent metals. Furthermore, in both flow cytometry and fluorescence microscopy setups, we monitor the dynamic increase in cellular cyclic di-GMP levels upon zinc depletion and show that this response is due to de-repression of the endogenous diguanylate cyclase DgcZ. In the presence of zinc, cells exhibit enhanced cell motility and increased sensitivity to antibiotics due to inhibited biofilm formation. Taken together, these results showcase the application of RBF biosensors in visualizing single-cell dynamic changes in cyclic di-GMP signaling in direct response to environmental cues such as zinc and highlight our ability to assess whether observed phenotypes are related to specific signaling enzymes and pathways.

Modulating the immune response by oral zinc supplementation: a single approach for multiple diseases.

PubMed

Overbeck, Silke; Rink, Lothar; Haase, Hajo

2008-01-01

Zinc is required for multiple cellular tasks, and especially the immune system depends on a sufficient availability of this essential trace element. During the last decades, many studies attempted to affect the outcome of various diseases by zinc supplementation. These efforts either aimed at supporting immunity by zinc administration or at correcting a loss of zinc secondary to the disease to restore the zinc-dependent functions of the immune system. This review aims to summarize the respective findings and to discuss possible molecular mechanisms by which zinc could influence viral, bacterial, and parasitic infections, autoimmune diseases, and the response to vaccination. Zinc supplementation in diseases such as diarrhea, chronic hepatitis C, shigellosis, leprosy, tuberculosis, pneumonia, acute lower respiratory infection, and leishmaniasis seems beneficial. In contrast, the results for the common cold and malaria are still not conclusive, and zinc was ineffective in most vaccination and rheumatoid arthritis studies. For AIDS and type 1 diabetes, zinc supplementation may even be a risk factor for increased mortality or deterioration of the glucose metabolism, respectively. In these cases, zinc supplementation should be used with care and limited to clearly zinc-deficient individuals.

Characterization of Cadmium-Zinc Telluride Crystals Grown by 'Contactless' PVT Using Synchrotron White Beam Topography

NASA Technical Reports Server (NTRS)

Palosz, W.; Gillies, D.; Grasza, K.; Chung, H.; Raghothamachar, B.; Dudley, M.

1997-01-01

Crystals of Cd(1-x)Zn(x)Te grown by Physical Vapor Transport (PVT) using self-seeding 'contactless' techniques were characterized using synchrotron radiation (reflection, transmission, and Laue back-reflection X-ray topography). Crystals of low (x = 0.04) and high (up to x approx. = 0.4) ZnTe content were investigated. Twins and defects such as dislocations, precipitates, and slip bands were identified. Extensive inhomogeneous strains present in some samples were found to be generated by interaction (sticking) with the pedestal and by composition gradients in the crystals. Large (up to about 5 mm) oval strain fields were observed around some Te precipitates. Low angle grain boundaries were found only in higher ZnTe content (x greater than or equal to 0.2) samples.

Preparation of a Non-Polar ZnO Film on a Single-Crystal NdGaO3 Substrate by the RF Sputtering Method

NASA Astrophysics Data System (ADS)

Kashiwaba, Y.; Tanaka, Y.; Sakuma, M.; Abe, T.; Imai, Y.; Kawasaki, K.; Nakagawa, A.; Niikura, I.; Kashiwaba, Y.; Osada, H.

2018-04-01

Preparation of non-polar ZnO ( 11\\overline{2} 0 ) films on single-crystal NdGaO3 (NGO) (001) substrates was successfully achieved by the radio frequency (RF) sputtering method. Orientation, deposition rate, and surface roughness of ZnO films strongly depend on the working pressure. Characteristics of ZnO films deposited on single-crystal NGO (001) substrates were compared with those of ZnO films deposited on single-crystal sapphire ( 01\\overline{1} 2 ) substrates. An x-ray diffraction peak of the ZnO ( 11\\overline{2} 0 ) plane was observed on ZnO films deposited on single-crystal NGO (001) substrates under working pressure of less than 0.5 Pa. On the other hand, uniaxially oriented ZnO ( 11\\overline{2} 0 ) films on single-crystal sapphire ( 01\\overline{1} 2 ) substrates were observed under working pressure of 0.1 Pa. The mechanism by which the diffraction angle of the ZnO ( 11\\overline{2} 0 ) plane on single-crystal NGO (001) substrates was shifted is discussed on the basis of anisotropic stress of lattice mismatch. The deposition rate of ZnO films decreased with an increase in working pressure, and the deposition rate on single-crystal NGO (001) substrates was larger than that on single-crystal sapphire ( 01\\overline{1} 2 ) substrates. Root mean square (RMS) roughness of ZnO films increased with an increase in working pressure, and RMS roughness of ZnO films on single-crystal NGO (001) substrates was smaller than that of ZnO films on single-crystal sapphire ( 01\\overline{1} 2 ) substrates even though the film thickness on single-crystal NGO (001) substrates was greater than that on sapphire substrates. It is thought that a single-crystal NGO (001) substrate is useful for deposition of non-polar ZnO ( 11\\overline{2} 0 ) films.

Electrical characteristics of organic perylene single-crystal-based field-effect transistors

NASA Astrophysics Data System (ADS)

Lee, Jin-Woo; Kang, Han-Saem; Kim, Min-Ki; Kim, Kihyun; Cho, Mi-Yeon; Kwon, Young-Wan; Joo, Jinsoo; Kim, Jae-Il; Hong, Chang-Seop

2007-12-01

We report on the fabrication of organic field-effect transistors (OFETs) using perylene single crystal as the active material and their electrical characteristics. Perylene single crystals were directly grown from perylene powder in a furnace using a relatively short growth time of 1-3 h. The crystalline structure of the perylene single crystals was characterized by means of a single-crystal x-ray diffractometer. In order to place the perylene single crystal onto the Au electrodes of the field-effect transistor, a polymethlymethacrylate thin layer was spin-coated on top of the crystal surface. The OFETs fabricated using the perylene single crystal showed a typical p-type operating mode. The field-effect mobility of the perylene crystal based OFETs was measured to be ˜9.62×10-4 cm2/V s at room temperature. The anisotropy of the mobility implying the existence of different mobilities when applying currents in different directions was observed for the OFETs, and the existence of traps in the perylene crystal was found through the measurements of the temperature-dependent mobility at various operating drain voltages.

Structural properties and gas sensing behavior of sol-gel grown nanostructured zinc oxide

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

Rajyaguru, Bhargav; Gadani, Keval; Kansara, S. B.

2016-05-06

In this communication, we report the results of the studies on structural properties and gas sensing behavior of nanostructured ZnO grown using acetone precursor based modified sol-gel technique. Final product of ZnO was sintered at different temperatures to vary the crystallite size while their structural properties have been studied using X-ray diffraction (XRD) measurement performed at room temperature. XRD results suggest the single phasic nature of all the samples and crystallite size increases from 11.53 to 20.96 nm with increase in sintering temperature. Gas sensing behavior has been studied for acetone gas which indicates that lower sintered samples are moremore » capable to sense the acetone gas and related mechanism has been discussed in the light of crystallite size, crystal boundary density, defect mechanism and possible chemical reaction between gas traces and various oxygen species.« less

MgZnO High Voltage Thin Film Transistors on Glass for Inverters in Building Integrated Photovoltaics

DOE PAGES

Hong, Wen-Chiang; Ku, Chieh-Jen; Li, Rui; ...

2016-10-10

Building integrated photovoltaics (BIPV) have attracted considerable interests because of its aesthetically attractive appearance and overall low cost. In BIPV, system integration on a glass substrate like windows is essential to cover a large area of a building with low cost. But, the conventional high voltage devices in inverters have to be built on the specially selected single crystal substrates, limiting its application for large area electronic systems, such as the BIPV. We demonstrate a Magnesium Zinc Oxide (MZO) based high voltage thin film transistor (HVTFT) built on a transparent glass substrate. We designed devices with unique ring-type structures andmore » use modulated Mg doping in the channel - gate dielectric interface, resulting in a blocking voltage of over 600 V. In addition to BIPV, the MZO HVTFT based inverter technology also creates new opportunities for emerging self-powered smart glass.« less

Investigations into the impact of various substrates and ZnO ultra thin seed layers prepared by atomic layer deposition on growth of ZnO nanowire array

PubMed Central

2012-01-01

The impact of various substrates and zinc oxide (ZnO) ultra thin seed layers prepared by atomic layer deposition on the geometric morphology of subsequent ZnO nanowire arrays (NWs) fabricated by the hydrothermal method was investigated. The investigated substrates included B-doped ZnO films, indium tin oxide films, single crystal silicon (111), and glass sheets. Scanning electron microscopy and X-ray diffraction measurements revealed that the geometry and aligment of the NWs were controlled by surface topography of the substrates and thickness of the ZnO seed layers, respectively. According to atomic force microscopy data, we suggest that the substrate, fluctuate amplitude and fluctuate frequency of roughness on ZnO seed layers have a great impact on the alignment of the resulting NWs, whereas the influence of the seed layers' texture was negligible. PMID:22759838

N-Acetonitrile Functionalized Nitropyrazoles: Precursors to Insensitive Asymmetric N-Methylene-C Linked Azoles.

PubMed

Kumar, Dheeraj; Imler, Gregory H; Parrish, Damon A; Shreeve, Jean'ne M

2017-06-12

Properties of energetic compounds obtained by linking energetic pyrazoles to tetrazoles by means of N-methylene-C bridges can be fine-tuned. Reactions of pyrazole derivatives with chloroacetonitrile followed by conversion of the cyano group to tetrazole using click reactions in the presence of zinc chloride result in asymmetric N-methylene-C bridged azole-based energetic compounds. All the compounds were thoroughly characterized by IR and NMR [ 1 H, 13 C { 1 H}, 15 N] spectroscopy, elemental analysis, and differential scanning calorimetry (DSC), and for two compounds, further supported by single-crystal X-ray diffraction studies. Heats of formation and detonation performances were calculated using Gaussian 03 and EXPLO5 v6.01 programs, respectively. Initial studies show that this new approach is promising for synthesizing less sensitive energetic compounds with fine-tuned properties. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Kirkendall effect towards oxynitride nanotubes with improved visible light driven conversion of CO2 into CH4.

PubMed

Zhou, P; Gao, H L; Yan, S C; Zou, Z G

2016-02-28

Functional hollow nanomaterials are of great interest due to their unique physical-chemical properties. Oxynitride photocatalysts are a kind of promising material for solar energy conversion. However, nanoscale design of hollow oxynitrides was difficult to achieve due to the thermal instability of oxide precursors at high temperature. Here, single crystal zinc gallium oxynitride nanotubes were successfully synthesized via the Kirkendall effect with ZnO nanorods and Ga2O3 nanosheets as precursors, which can be attributed to the high diffusion rate of ZnO and the high melting point of oxynitride. Enhanced photocatalytic performance in CO2 reduction was achieved over the as-prepared ZnGaNO nanotubes, due to their higher specific surface area and less recombination of the photogenerated carriers. These results are expected to provide new guidance in the design and preparation of highly efficient nano-scaled oxynitride photocatalysts.

MgZnO High Voltage Thin Film Transistors on Glass for Inverters in Building Integrated Photovoltaics.

PubMed

Hong, Wen-Chiang; Ku, Chieh-Jen; Li, Rui; Abbaslou, Siamak; Reyes, Pavel; Wang, Szu-Ying; Li, Guangyuan; Lu, Ming; Sheng, Kuang; Lu, Yicheng

2016-10-10

Building integrated photovoltaics (BIPV) have attracted considerable interests because of its aesthetically attractive appearance and overall low cost. In BIPV, system integration on a glass substrate like windows is essential to cover a large area of a building with low cost. However, the conventional high voltage devices in inverters have to be built on the specially selected single crystal substrates, limiting its application for large area electronic systems, such as the BIPV. We demonstrate a Magnesium Zinc Oxide (MZO) based high voltage thin film transistor (HVTFT) built on a transparent glass substrate. The devices are designed with unique ring-type structures and use modulated Mg doping in the channel - gate dielectric interface, resulting in a blocking voltage of over 600 V. In addition to BIPV, the MZO HVTFT based inverter technology also creates new opportunities for emerging self-powered smart glass.

MgZnO High Voltage Thin Film Transistors on Glass for Inverters in Building Integrated Photovoltaics

PubMed Central

Hong, Wen-Chiang; Ku, Chieh-Jen; Li, Rui; Abbaslou, Siamak; Reyes, Pavel; Wang, Szu-Ying; Li, Guangyuan; Lu, Ming; Sheng, Kuang; Lu, Yicheng

2016-01-01

Building integrated photovoltaics (BIPV) have attracted considerable interests because of its aesthetically attractive appearance and overall low cost. In BIPV, system integration on a glass substrate like windows is essential to cover a large area of a building with low cost. However, the conventional high voltage devices in inverters have to be built on the specially selected single crystal substrates, limiting its application for large area electronic systems, such as the BIPV. We demonstrate a Magnesium Zinc Oxide (MZO) based high voltage thin film transistor (HVTFT) built on a transparent glass substrate. The devices are designed with unique ring-type structures and use modulated Mg doping in the channel - gate dielectric interface, resulting in a blocking voltage of over 600 V. In addition to BIPV, the MZO HVTFT based inverter technology also creates new opportunities for emerging self-powered smart glass. PMID:27721484

A sensitive ultraviolet light photodiode based on graphene-on-zinc oxide Schottky junction

NASA Astrophysics Data System (ADS)

Zhang, Teng-Fei; Wu, Guo-An; Wang, Jiu-Zhen; Yu, Yong-Qiang; Zhang, Deng-Yue; Wang, Dan-Dan; Jiang, Jing-Bo; Wang, Jia-Mu; Luo, Lin-Bao

2017-08-01

In this study, we present a simple ultraviolet (UV) light photodiode by transferring a layer of graphene film on single-crystal ZnO substrate. The as-fabricated heterojunction exhibited typical rectifying behavior, with a Schottky barrier height of 0.623 eV. Further optoelectronic characterization revealed that the graphene-ZnO Schottky junction photodiode displayed obvious sensitivity to 365-nm light illumination with good reproducibility. The responsivity and photoconductive gain were estimated to be 3×104 A/W and 105, respectively, which were much higher than other ZnO nanostructure-based devices. In addition, it was found that the on/off ratio of the present device can be considerably improved from 2.09 to 12.1, when the device was passivated by a layer of AlOx film. These results suggest that the present simply structured graphene-ZnO UV photodiode may find potential application in future optoelectronic devices.

The influence of structural factors on the composition, spectral-luminescent properties and thermal stability of zinc(II) bis(dipyrromethenate)s crystal solvates with amines

NASA Astrophysics Data System (ADS)

Guseva, G. B.; Ksenofontov, A. A.; Antina, E. V.

2017-02-01

It was found that 3,3‧-, 2,3‧- and 2,2‧-zinc(II) bis(dipyrromethenate)s ([Zn2L2]) form stable supramolecular complexes with aromatic and aliphatic amines (X - pyridine (Py), N,N-dimethylmethanamide (DMF), diethylamine (DEA) and triethylamine (TEA)) of the composition [Zn2L2(X)n]. Composition, stability and spectral-luminescent properties of the [Zn2L2(X)n] crystal solvates were studied by means of FTIR, PXRD, thermal, mass spectral, absorption, and fluorescence analyses. Spectroscopic studies showed that the quantum yield (φ) of [Zn2L2(Х)n] in cyclohexane is much lower (to ∼ 1.4-4.0 times) than φ for the [Zn2L2]. Crystal solvates are stable up to a temperature ∼367.35-427.55 K. It is demonstrated, that the high interactions energies (Znsbnd N) in [Zn2L2(X)n] supramolecular complexes are the main cause of the fluorescence quenching of [Zn2L2] luminophores in the presence of electron-donor molecules. The obtained results are of interest for the development on the basis of [Zn2L2] of a new fluorescent sensors of the electron donor molecules.

Exploring the folding pattern of a polymer chain in a single crystal by combining single-molecule force spectroscopy and steered molecular dynamics simulations.

PubMed

Song, Yu; Feng, Wei; Liu, Kai; Yang, Peng; Zhang, Wenke; Zhang, Xi

2013-03-26

Understanding the folding pattern of a single polymer chain within its single crystal will shed light on the mechanism of crystallization. Here, we use the combined techniques of atomic force microscopy (AFM)-based single-molecule force spectroscopy (SMFS) and steered molecular dynamics (SMD) simulations to study the folding pattern of a polyethylene oxide (PEO) chain in its single crystal. Our results show that the folding pattern of a PEO chain in the crystal formed in dilute solution follows the adjacent re-entry folding model. While in the crystal obtained from the melt, the nonadjacent folding with large and irregular loops contributes to big force fluctuations in the force-extension curves. The method established here can offer a novel strategy to directly unravel the chain-folding pattern of polymer single crystals at single-molecule level.

Bimetallic iron–iron and iron–zinc complexes of the redox-active ONO pincer ligand† †Electronic supplementary information (ESI) available: Complete experimental procedures and magnetic measurements and models. CCDC 1417565–1417567. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc03006d Click here for additional data file. Click here for additional data file.

PubMed Central

Wong, Janice L.; Higgins, Robert F.; Bhowmick, Indrani; Cao, David Xi; Szigethy, Géza; Ziller, Joseph W.

2016-01-01

A new bimetallic platform comprising a six-coordinate Fe(ONO)2 unit bound to an (ONO)M (M = Fe, Zn) has been discovered ((ONOcat)H3 = bis(3,5-di-tert-butyl-2-phenol)amine). Reaction of Fe(ONO)2 with either (ONOcat)Fe(py)3 or with (ONOq)FeCl2 under reducing conditions led to the formation of the bimetallic complex Fe2(ONO)3, which includes unique five- and six-coordinate iron centers. Similarly, the reaction of Fe(ONO)2 with the new synthon (ONOsq˙)Zn(py)2 led to the formation of the heterobimetallic complex FeZn(ONO)3, with a six-coordinate iron center and a five-coordinate zinc center. Both bimetallic complexes were characterized by single-crystal X-ray diffraction studies, solid-state magnetic measurements, and multiple spectroscopic techniques. The magnetic data for FeZn(ONO)3 are consistent with a ground state S = 3/2 spin system, generated from a high-spin iron(ii) center that is antiferromagnetically coupled to a single (ONOsq˙)2– radical ligand. In the case of Fe2(ONO)3, the magnetic data revealed a ground state S = 7/2 spin system arising from the interactions of one high-spin iron(ii) center, one high-spin iron(iii) center, and two (ONOsq˙)2– radical ligands. PMID:28808535

Effect of amaranth dye on the growth and properties of conventional and SR method grown KAP single crystals

NASA Astrophysics Data System (ADS)

Babu Rao, G.; P., Rajesh; Ramasamy, P.

2018-04-01

The 0.1 mol% amaranth added KAP single crystals were grown from aqueous solutions by both slow evaporation solution technique and Sankaranarayanan-Ramasamy method. The single crystal having dimension of 45 mm length and 12 mm diameter was grown with growth rate of 1.5 mm/day using SR method. 87 % transmittance is obtained for SR method grown amaranth added KAP single crystal. The high intense luminescence at 661 nm is obtained from amaranth added conventional and SR method grown KAP single crystal. The amaranth added KAP single crystal possesses good mechanical and laser damage threshold stability.

A Facile Droplet-Chip-Time-Resolved Inductively Coupled Plasma Mass Spectrometry Online System for Determination of Zinc in Single Cell.

PubMed

Wang, Han; Chen, Beibei; He, Man; Hu, Bin

2017-05-02

Single cell analysis is a significant research field in recent years reflecting the heterogeneity of cells in a biological system. In this work, a facile droplet chip was fabricated and online combined with time-resolved inductively coupled plasma mass spectrometry (ICPMS) via a microflow nebulizer for the determination of zinc in single HepG2 cells. On the focusing geometric designed PDMS microfluidic chip, the aqueous cell suspension was ejected and divided by hexanol to generate droplets. The droplets encapsulated single cells remain intact during the transportation into ICP for subsequent detection. Under the optimized conditions, the frequency of droplet generation is 3-6 × 10 6 min -1 , and the injected cell number is 2500 min -1 , which can ensure the single cell encapsulation. ZnO nanoparticles (NPs) were used for the quantification of zinc in single cells, and the accuracy was validated by conventional acid digestion-ICPMS method. The ZnO NPs incubated HepG2 cells were analyzed as model samples, and the results exhibit the heterogeneity of HepG2 cells in the uptake/adsorption of ZnO NPs. The developed online droplet-chip-ICPMS analysis system achieves stable single cell encapsulation and has high throughput for single cell analysis. It has the potential in monitoring the content as well as distribution of trace elements/NPs at the single cell level.

Zinc Biochemistry: From a Single Zinc Enzyme to a Key Element of Life12

PubMed Central

Maret, Wolfgang

2013-01-01

The nutritional essentiality of zinc for the growth of living organisms had been recognized long before zinc biochemistry began with the discovery of zinc in carbonic anhydrase in 1939. Painstaking analytical work then demonstrated the presence of zinc as a catalytic and structural cofactor in a few hundred enzymes. In the 1980s, the field again gained momentum with the new principle of “zinc finger” proteins, in which zinc has structural functions in domains that interact with other biomolecules. Advances in structural biology and a rapid increase in the availability of gene/protein databases now made it possible to predict zinc-binding sites from metal-binding motifs detected in sequences. This procedure resulted in the definition of zinc proteomes and the remarkable estimate that the human genome encodes ∼3000 zinc proteins. More recent developments focus on the regulatory functions of zinc(II) ions in intra- and intercellular information transfer and have tantalizing implications for yet additional functions of zinc in signal transduction and cellular control. At least three dozen proteins homeostatically control the vesicular storage and subcellular distribution of zinc and the concentrations of zinc(II) ions. Novel principles emerge from quantitative investigations on how strongly zinc interacts with proteins and how it is buffered to control the remarkably low cellular and subcellular concentrations of free zinc(II) ions. It is fair to conclude that the impact of zinc for health and disease will be at least as far-reaching as that of iron. PMID:23319127

Optical devices combining an organic semiconductor crystal with a two-dimensional inorganic diffraction grating

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

Kitazawa, Takenori; Yamao, Takeshi, E-mail: yamao@kit.ac.jp; Hotta, Shu

2016-02-01

We have fabricated optical devices using an organic semiconductor crystal as an emission layer in combination with a two-dimensional (2D) inorganic diffraction grating used as an optical cavity. We formed the inorganic diffraction grating by wet etching of aluminum-doped zinc oxide (AZO) under a 2D cyclic olefin copolymer (COC) diffraction grating used as a mask. The COC diffraction grating was fabricated by nanoimprint lithography. The AZO diffraction grating was composed of convex prominences arranged in a triangular lattice. The organic crystal placed on the AZO diffraction grating indicated narrowed peaks in its emission spectrum under ultraviolet light excitation. These aremore » detected parallel to the crystal plane. The peaks were shifted by rotating the optical devices around the normal to the crystal plane, which reflected the rotational symmetries of the triangular lattice through 60°.« less

Effects of Zinc and Ferritin Levels on Parent and Teacher Reported Symptom Scores in Attention Deficit Hyperactivity Disorder

ERIC Educational Resources Information Center

Oner, Ozgur; Oner, Pinar; Bozkurt, Ozlem Hekim; Odabas, Elif; Keser, Nilufer; Karadag, Hasan; Kizilgun, Murat

2010-01-01

Objective: It has been suggested that both low iron and zinc levels might be associated with Attention Deficit Hyperactivity Disorder (ADHD) symptoms. However, the association of zinc and iron levels with ADHD symptoms has not been investigated at the same time in a single sample. Method: 118 subjects with ADHD (age = 7-14 years, mean = 9.8,…

Development of ^{100}Mo-containing scintillating bolometers for a high-sensitivity neutrinoless double-beta decay search

NASA Astrophysics Data System (ADS)

Armengaud, E.; Augier, C.; Barabash, A. S.; Beeman, J. W.; Bekker, T. B.; Bellini, F.; Benoît, A.; Bergé, L.; Bergmann, T.; Billard, J.; Boiko, R. S.; Broniatowski, A.; Brudanin, V.; Camus, P.; Capelli, S.; Cardani, L.; Casali, N.; Cazes, A.; Chapellier, M.; Charlieux, F.; Chernyak, D. M.; de Combarieu, M.; Coron, N.; Danevich, F. A.; Dafinei, I.; Jesus, M. De; Devoyon, L.; Domizio, S. Di; Dumoulin, L.; Eitel, K.; Enss, C.; Ferroni, F.; Fleischmann, A.; Foerster, N.; Gascon, J.; Gastaldo, L.; Gironi, L.; Giuliani, A.; Grigorieva, V. D.; Gros, M.; Hehn, L.; Hervé, S.; Humbert, V.; Ivannikova, N. V.; Ivanov, I. M.; Jin, Y.; Juillard, A.; Kleifges, M.; Kobychev, V. V.; Konovalov, S. I.; Koskas, F.; Kozlov, V.; Kraus, H.; Kudryavtsev, V. A.; Laubenstein, M.; Sueur, H. Le; Loidl, M.; Magnier, P.; Makarov, E. P.; Mancuso, M.; de Marcillac, P.; Marnieros, S.; Marrache-Kikuchi, C.; Nagorny, S.; Navick, X.-F.; Nikolaichuk, M. O.; Nones, C.; Novati, V.; Olivieri, E.; Pagnanini, L.; Pari, P.; Pattavina, L.; Pavan, M.; Paul, B.; Penichot, Y.; Pessina, G.; Piperno, G.; Pirro, S.; Plantevin, O.; Poda, D. V.; Queguiner, E.; Redon, T.; Rodrigues, M.; Rozov, S.; Rusconi, C.; Sanglard, V.; Schäffner, K.; Scorza, S.; Shlegel, V. N.; Siebenborn, B.; Strazzer, O.; Tcherniakhovski, D.; Tomei, C.; Tretyak, V. I.; Umatov, V. I.; Vagneron, L.; Vasiliev, Ya. V.; Velázquez, M.; Vignati, M.; Weber, M.; Yakushev, E.; Zolotarova, A. S.

2017-11-01

This paper reports on the development of a technology involving ^{100}Mo-enriched scintillating bolometers, compatible with the goals of CUPID, a proposed next-generation bolometric experiment to search for neutrinoless double-beta decay. Large mass (˜ 1 kg), high optical quality, radiopure ^{100}Mo-containing zinc and lithium molybdate crystals have been produced and used to develop high performance single detector modules based on 0.2-0.4 kg scintillating bolometers. In particular, the energy resolution of the lithium molybdate detectors near the Q-value of the double-beta transition of ^{100}Mo (3034 keV) is 4-6 keV FWHM. The rejection of the α -induced dominant background above 2.6 MeV is better than 8σ . Less than 10 μ Bq/kg activity of ^{232}Th (^{228}Th) and ^{226}Ra in the crystals is ensured by boule recrystallization. The potential of ^{100}Mo-enriched scintillating bolometers to perform high sensitivity double-beta decay searches has been demonstrated with only 10 kg× d exposure: the two neutrino double-beta decay half-life of ^{100}Mo has been measured with the up-to-date highest accuracy as T_{1/2} = [6.90 ± 0.15(stat.) ± 0.37(syst.)] × 10^{18} years. Both crystallization and detector technologies favor lithium molybdate, which has been selected for the ongoing construction of the CUPID-0/Mo demonstrator, containing several kg of ^{100}Mo.

Structural basis for the metal-selective activation of the manganese transport regulator of Bacillus subtilis.

PubMed

Kliegman, Joseph I; Griner, Sarah L; Helmann, John D; Brennan, Richard G; Glasfeld, Arthur

2006-03-21

The manganese transport regulator (MntR) of Bacillus subtilis is activated by Mn(2+) to repress transcription of genes encoding transporters involved in the uptake of manganese. MntR is also strongly activated by cadmium, both in vivo and in vitro, but it is poorly activated by other metal cations, including calcium and zinc. The previously published MntR.Mn(2+) structure revealed a binuclear complex of manganese ions with a metal-metal separation of 3.3 A (herein designated the AB conformer). Analysis of four additional crystal forms of MntR.Mn(2+) reveals that the AB conformer is only observed in monoclinic crystals at 100 K, suggesting that this conformation may be stabilized by crystal packing forces. In contrast, monoclinic crystals analyzed at room temperature (at either pH 6.5 or pH 8.5), and a second hexagonal crystal form (analyzed at 100 K), all reveal the shift of one manganese ion by 2.5 A, thereby leading to a newly identified conformation (the AC conformer) with an internuclear distance of 4.4 A. Significantly, the cadmium and calcium complexes of MntR also contain binuclear complexes with a 4.4 A internuclear separation. In contrast, the zinc complex of MntR contains only one metal ion per subunit, in the A site. Isothermal titration calorimetry confirms the stoichiometry of Mn(2+), Cd(2+), and Zn(2+) binding to MntR. We propose that the specificity of MntR activation is tied to productive binding of metal ions at two sites; the A site appears to act as a selectivity filter, determining whether the B or C site will be occupied and thereby fully activate MntR.

Translation effects on vertical Bridgman growth and optical, mechanical and surface analysis of 2-phenylphenol single crystal

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

Sadhasivam, S., E-mail: sadha.phy1@gmail.com; Perumal, Rajesh Narayana

2-phenylphenol optical crystals were grown in cone ampoules using vertical Bridgman technique. Single crystal of 2-phenylphenol with 150 mm length has been grown. The inclination on the conical part of the ampoule reduces the growth defects in the 2-phenylphenol single crystal. The lattice parameters and structure studied using single crystal X-ray diffraction method. 2-phenylphenol single crystal belongs to orthorhombic space group Fdd2. The micro translation rate affects crystal growth of 2-phenylphenol crystal was studied. The translation rate dependent defects present in the crystal were investigated by transmittance, indentation and etching characterizations. The dislocation induced indentation crack lengths variations were studied. Etchmore » pits and striations observed for the selective etchants furnish significant information on growth aspects and degree of defect present in the crystal.« less

Overexpression, purification, crystallization and preliminary X-ray studies of Vibrio cholerae EpsG

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

Jens, Jason; Raghunathan, Kannan; Vago, Frank

2010-01-12

EpsG is the major pseudopilin protein of the Vibrio cholerae type II secretion system. An expression plasmid that encodes an N-terminally truncated form of EpsG with a C-terminal noncleavable His tag was constructed. Recombinant EpsG was expressed in Escherichia coli; the truncated protein was purified and crystallized by hanging-drop vapor diffusion against a reservoir containing 6 mM zinc sulfate, 60 mM MES pH 6.5, 15% PEG MME 550. The crystals diffracted X-rays to a resolution of 2.26 {angstrom} and belonged to space group P2{sub 1}, with unit-cell parameters a = 88.61, b = 70.02, c = 131.54 {angstrom}.

Three-dimensional Bragg coherent diffraction imaging of an extended ZnO crystal.

PubMed

Huang, Xiaojing; Harder, Ross; Leake, Steven; Clark, Jesse; Robinson, Ian

2012-08-01

A complex three-dimensional quantitative image of an extended zinc oxide (ZnO) crystal has been obtained using Bragg coherent diffraction imaging integrated with ptychography. By scanning a 2.5 µm-long arm of a ZnO tetrapod across a 1.3 µm X-ray beam with fine step sizes while measuring a three-dimensional diffraction pattern at each scan spot, the three-dimensional electron density and projected displacement field of the entire crystal were recovered. The simultaneously reconstructed complex wavefront of the illumination combined with its coherence properties determined by a partial coherence analysis implemented in the reconstruction process provide a comprehensive characterization of the incident X-ray beam.

Zinc-Containing Hydroxyapatite Enhances Cold-Light-Activated Tooth Bleaching Treatment In Vitro

PubMed Central

Shi, Xinchang

2017-01-01

Cold-light bleaching treatment has grown to be a popular tooth whitening procedure in recent years, but its side effect of dental enamel demineralization is a widespread problem. The aim of this study was to synthesize zinc-substituted hydroxyapatite as an effective biomaterial to inhibit demineralization or increase remineralization. We synthesized zinc-substituted hydroxyapatite containing different zinc concentrations and analysed the product using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and energy dispersive spectrometer (EDS). The biological assessment of Zn-HA was conducted by CCK-8 assay and bacterial inhibition tests. pH cycling was performed to estimate the effect of Zn-HA on the enamel surface after cold-light bleaching treatment. The XRD, FTIR, and EDS results illustrated that zinc ions and hydroxyapatite combined in two forms: (1) Zn2+ absorbed on the surface of HA crystal and (2) Zn2+ incorporated into the lattice of HA. The results indicated that 2% Zn-HA, 4% Zn-HA, and 8% Zn-HA effectively inhibited the growth of bacteria yet showed poor biocompatibility, whereas 1% Zn-HA positively affected osteoblast proliferation. The XRD and scanning electron microscopy (SEM) results showed that the use of Zn-HA in pH cycling is obviously beneficial for enamel remineralization. Zinc-substituted hydroxyapatite could be a promising biomaterial for use in cold-light bleaching to prevent enamel demineralization. PMID:29159178

Fluxes in ;Free; and Total Zinc Are Essential for Progression of Intraerythrocytic Stages of Plasmodium falciparum

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

Marvin, Rebecca G.; Wolford, Janet L.; Kidd, Matthew J.

2012-10-23

Dynamic fluxes in the concentration of ions and small molecules are fundamental features of cell signaling, differentiation, and development. Similar roles for fluxes in transition metal concentrations are less well established. Here, we show that massive zinc fluxes are essential in the infection cycle of an intracellular eukaryotic parasite. Using single-cell quantitative imaging, we show that growth of the blood-stage Plasmodium falciparum parasite requires acquisition of 30 million zinc atoms per erythrocyte before host cell rupture, corresponding to a 400% increase in total zinc concentration. Zinc accumulates in a freely available form in parasitophorous compartments outside the food vacuole, includingmore » mitochondria. Restriction of zinc availability via small molecule treatment causes a drop in mitochondrial membrane potential and severely inhibits parasite growth. Thus, extraordinary zinc acquisition and trafficking are essential for parasite development.« less

Hemimorphite as a natural sink for arsenic in zinc deposits and related mine tailings: Evidence from single-crystal EPR spectroscopy and hydrothermal synthesis

NASA Astrophysics Data System (ADS)

Mao, Mao; Lin, Jinru; Pan, Yuanming

2010-05-01

Hemimorphite is a refractory mineral in surface environments and occurs commonly in supergene non-sulfide Zn deposits and Zn mine tailings. Single-crystal electron paramagnetic resonance (EPR) spectra of gamma-ray-irradiated hemimorphite from Mapimi (Durango, Mexico) reveal two arsenic-associated oxyradicals: [AsO 4] 4- and [AsO 4] 2-. Inductively coupled plasma mass spectrometry analyses confirm this sample to contain 270 ppm As and that hemimorphite from other Zn deposits has appreciable amounts of arsenic as well. Spin Hamiltonian parameters, including matrices g, A ( 75As) and P( 75As), show that the [AsO 4] 4- radical formed from electron trapping by a locally uncompensated [AsO 4] 3- ion substituting for [SiO 4] 4-. Matrices g, A( 75As) and P( 75As) of the [AsO 4] 2- radical show it to have the unpaired spin on the bridging oxygen of an [AsO 4] 3- ion at a Si site and linked to a monovalent impurity ion. This structural model for the [AsO 4] 2- radical is further supported by observed 29Si and 1H superhyperfine structures arising from interactions with a single Si atom (A/g eβe = ˜1 mT at B// c) and two equivalent H atoms (A/g eβe = ˜0.3 mT at B∧ b = 10°), respectively. Hydrothermal experiments at 200 °C and ˜9.5 MPa show that hemimorphite contains up to ˜2.5 wt% As 2O 5 and suggest that both the arsenate concentration and the pH value in the solution affect the As content in hemimorphite. These results demonstrate that hemimorphite is capable of sequestering arsenate in its crystal lattice, hence is a natural sink for attenuating As in supergene non-sulfide Zn deposits and Zn mine tailings. Moreover, results from hemimorphite potentially have more far-reaching implications for major silicates such as zeolites in the immobilization and removal of arsenic in surface environments.

Ultratough CVD single crystal diamond and three dimensional growth thereof

DOEpatents

Hemley, Russell J [Washington, DC; Mao, Ho-kwang [Washington, DC; Yan, Chih-shiue [Washington, DC

2009-09-29

The invention relates to a single-crystal diamond grown by microwave plasma chemical vapor deposition that has a toughness of at least about 30 MPa m.sup.1/2. The invention also relates to a method of producing a single-crystal diamond with a toughness of at least about 30 MPa m.sup.1/2. The invention further relates to a process for producing a single crystal CVD diamond in three dimensions on a single crystal diamond substrate.

Development of n- and p-type Doped Perovskite Single Crystals Using Solid-State Single Crystal Growth (SSCG) Technique

DTIC Science & Technology

2017-10-09

doped BaTiO3 single crystal) could be also fabricated by using a BaTiO3 ceramics with the same compositional gradient (Fig. 8). This result has...piezoelectric applications. Compositionally PZT ceramics lie near the MPB between the tetragonal and rhombohedral phases and MPB compositions ...single crystal growth) technique are suitable to grow a variety of “n- and p-type doped” perovskite single crystals of complicated compositions . The

Growth of high quality bulk size single crystals of inverted solubility lithium sulphate monohydrate

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

Silambarasan, A.; Rajesh, P., E-mail: rajeshp@ssn.edu.in; Ramasamy, P.

2015-06-24

The paper summarizes the processes of growing large lithium sulfate monohydrate (LSMH) single crystals. We have established a procedure to grow high quality bulk size single crystals of inverted solubility LSMH by a newly developed unidirectional crystallization technique called the Sankeranarayenan - Ramasamy (SR) method. The convective flow of crystal growth processes from solution and the conditions of growing crystals of various aspects were discussed. Good quality LSMH single crystal is grown of the size 20 mmX80 mm without cracks, localized-defects and inclusions. The as-grown crystals are suitable for piezoelectric and nonlinear optical applications.

A new method to evaluate the quality of single crystal Cu by an X-ray diffraction butterfly pattern method

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

Xu Zhenming; Guo Zhenqi; Li Jianguo

2004-12-15

A new method for the evaluation of the quality of an Ohno continuous cast (OCC) Cu single crystal by X-ray diffraction (XRD) butterfly pattern was brought forward. Experimental results show that the growth direction of single crystal Cu is inclined from both sides of the single crystal Cu rod to the axis and is axially symmetric. The degree of deviation from the [100] orientation from the crystal axis is less than 5 deg. with a casting speed 10-40 mm/min. The orientation of single crystal Cu does not have a fixed direction but is in a regular range. Moreover, the orientationmore » of stray grains in the single crystal Cu is random from continuous casting.« less

Spray printing of organic semiconducting single crystals

NASA Astrophysics Data System (ADS)

Rigas, Grigorios-Panagiotis; Payne, Marcia M.; Anthony, John E.; Horton, Peter N.; Castro, Fernando A.; Shkunov, Maxim

2016-11-01

Single-crystal semiconductors have been at the forefront of scientific interest for more than 70 years, serving as the backbone of electronic devices. Inorganic single crystals are typically grown from a melt using time-consuming and energy-intensive processes. Organic semiconductor single crystals, however, can be grown using solution-based methods at room temperature in air, opening up the possibility of large-scale production of inexpensive electronics targeting applications ranging from field-effect transistors and light-emitting diodes to medical X-ray detectors. Here we demonstrate a low-cost, scalable spray-printing process to fabricate high-quality organic single crystals, based on various semiconducting small molecules on virtually any substrate by combining the advantages of antisolvent crystallization and solution shearing. The crystals' size, shape and orientation are controlled by the sheer force generated by the spray droplets' impact onto the antisolvent's surface. This method demonstrates the feasibility of a spray-on single-crystal organic electronics.

Photophysical Behaviors of Single Fluorophores Localized on Zinc Oxide Nanostructures

PubMed Central

Fu, Yi; Zhang, Jian; Lakowicz, Joseph R.

2012-01-01

Single-molecule fluorescence spectroscopy has now been widely used to investigate complex dynamic processes which would normally be obscured in an ensemble-averaged measurement. In this report we studied photophysical behaviors of single fluorophores in proximity to zinc oxide nanostructures by single-molecule fluorescence spectroscopy and time-correlated single-photon counting (TCSPC). Single fluorophores on ZnO surfaces showed enhanced fluorescence brightness to various extents compared with those on glass; the single-molecule time trajectories also illustrated pronounced fluctuations of emission intensities, with time periods distributed from milliseconds to seconds. We attribute fluorescence fluctuations to the interfacial electron transfer (ET) events. The fluorescence fluctuation dynamics were found to be inhomogeneous from molecule to molecule and from time to time, showing significant static and dynamic disorders in the interfacial electron transfer reaction processes. PMID:23109903

Two new three-dimensional zinc phosphites templated by piperazine: [H2pip][Zn3(HPO3)4(H2O)2] and K[H2pip]0.5[Zn3(HPO3)4

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Wang, Guo-Ming; Wang, Zong-Hua; Wang, Ying-Xia; Lin, Jian-Hua

2014-01-01

Two three-dimensional open-framework zinc phosphites with the same organically templated, [H2pip][Zn3(HPO3)4(H2O)2] (1) and K[H2pip]0.5[Zn3(HPO3)4] (2) (pip = piperazine), have been solvothermally synthesized and structurally characterized by IR, elemental analysis, thermogravimetric analysis, powder and single-crystal X-ray diffractions. Compound 1 consists of ZnO4 tetrahedra, [HPO3] pseudopyramids and [ZnO4(H2O)2] octahedra, which are linked through their vertexes to generate three-dimensional architecture with intersecting 8-membered channels along the [1 0 0], [0 0 1] and [1 0 1] directions. Compound 2 is constructed from strictly alternating ZnO4 tetrahedra and [HPO3] pseudopyramids, and exhibits (3,4)-connected inorganic framework with 8-, and 12-membered channels, in which the K+ and diprotonated H2pip2+ extra-framework cations reside, respectively. The coexistence of inorganic K+ and organic piperazine mixed templates in the structure is unique and, to the best of our knowledge, firstly observed in metal-phosphite materials. In addition, the participation of left-handed and right-handed helical chains in construction of the puckered 4.82 sheet structure in 2 is also noteworthy.

The influence of the pressure and temperature on the light emission of the ZnO

NASA Astrophysics Data System (ADS)

Dantas, N. O.; Couto dos Santos, M. A.; Cunha, F.; Macêdo, M. A.

2007-09-01

A new route for the preparation of zinc oxide powder is described along with its characterization. A proteic sol was prepared dissolving zinc nitrate in filtered coconut water. After calcination at 1000 °C, the powder was compressed to 1.3×10 8 Pa and ZnO pellets were obtained. The emission spectra were recorded under UV excitation at 325 and 400 nm. The powder showed no spectroscopic response, whereas one peak around 396 nm was observed for the pressed powder (pellet with no heat treatment). The pellets were then annealed for 24 h at 500, 800 and 1000 °C. In the first case, bands at 396 and 440 nm and a structure of narrow peaks around 480 nm (oxygen vacancies) were observed. Increasing the annealing temperature led to a decrease in the intensity of the emissions at 440 and 480 nm. We propose that the high pressure induces a red-shift in the UV region of the ZnO nanopowder emission peaks to 396 nm. This is an indication that the ZnO nanopowder treated under pressure and sintering temperature exhibits the spectroscopic behavior characteristic of the ZnO single crystal. The disappearance of the 440 and 480 nm lines indicate the reduction of oxygen vacancies. The atomic force micrographs suggest a coalescence thermal point.

Gallium arsenide single crystal solar cell structure and method of making

NASA Technical Reports Server (NTRS)

Stirn, Richard J. (Inventor)

1983-01-01

A production method and structure for a thin-film GaAs crystal for a solar cell on a single-crystal silicon substrate (10) comprising the steps of growing a single-crystal interlayer (12) of material having a closer match in lattice and thermal expansion with single-crystal GaAs than the single-crystal silicon of the substrate, and epitaxially growing a single-crystal film (14) on the interlayer. The material of the interlayer may be germanium or graded germanium-silicon alloy, with low germanium content at the silicon substrate interface, and high germanium content at the upper surface. The surface of the interface layer (12) is annealed for recrystallization by a pulsed beam of energy (laser or electron) prior to growing the interlayer. The solar cell structure may be grown as a single-crystal n.sup.+ /p shallow homojunction film or as a p/n or n/p junction film. A Ga(Al)AS heteroface film may be grown over the GaAs film.

Preparation of fine single crystals of magnetic superconductor RuSr2GdCu2O8-δ by partial melting

NASA Astrophysics Data System (ADS)

Yamaki, Kazuhiro; Bamba, Yoshihiro; Irie, Akinobu

2018-03-01

In this study, fine uniform RuSr2GdCu2O8-δ (RuGd-1212) single crystals have been successfully prepared by partial melting. Synthesis temperature could be lowered to a value not exceeding the decomposition temperature of RuGd-1212 using the Sr-Gd-Cu-O flux. The crystals grown by alumina boats are cubic, which coincides with the result of a previous study of RuGd-1212 single crystals using platinum crucibles. The single crystals were up to 15 × 15 × 15 µm3 in size and their lattice constants were consistent with those of polycrystalline samples reported previously. Although the present size of single crystals is not sufficient for measurements, the partial melting technique will be beneficial for future progress of research using RuGd-1212 single crystals. Appropriate nominal composition, sintering atmosphere, and temperature are essential factors for growing RuGd-1212 single crystals.

Demonstration of single crystal growth via solid-solid transformation of a glass

DOE PAGES

Savytskii, Dmytro; Knorr, Brian; Dierolf, Volkmar; ...

2016-03-18

Many advanced technologies have relied on the availability of single crystals of appropriate material such as silicon for microelectronics or superalloys for turbine blades. Similarly, many promising materials could unleash their full potential if they were available in a single crystal form. However, the current methods are unsuitable for growing single crystals of these oftentimes incongruently melting, unstable or metastable materials. Here we demonstrate a strategy to overcome this hurdle by avoiding the gaseous or liquid phase, and directly converting glass into a single crystal. Specifically, Sb 2S 3 single crystals are grown in Sb-S-I glasses as an example ofmore » this approach. In this first unambiguous demonstration of an all-solid-state glass → crystal transformation, extraneous nucleation is avoided relative to crystal growth via spatially localized laser heating and inclusion of a suitable glass former in the composition. Lastly, the ability to fabricate patterned single-crystal architecture on a glass surface is demonstrated, providing a new class of micro-structured substrate for low cost epitaxial growth, active planar devices, etc.« less

Study of single crystals of metal solid solutions

NASA Technical Reports Server (NTRS)

Doty, J. P.; Reising, J. A.

1973-01-01

The growth of single crystals of relatively high melting point metals such as silver, copper, gold, and their alloys was investigated. The purpose was to develop background information necessary to support a space flight experiment and to generate ground based data for comparison. The ground based data, when compared to the data from space grown crystals, are intended to identify any effects which zero-gravity might have on the basic process of single crystal growth of these metals. The ultimate purposes of the complete investigation are to: (1) determine specific metals and alloys to be investigated; (2) grow single metal crystals in a terrestrial laboratory; (3) determine crystal characteristics, properties, and growth parameters that will be effected by zero-gravity; (4) evaluate terrestrially grown crystals; (5) grow single metal crystals in a space laboratory such as Skylab; (6) evaluate the space grown crystals; (7) compare for zero-gravity effects of crystal characteristics, properties, and parameters; and (8) make a recommendation as to production of these crystals as a routine space manufacturing proceses.

Crystal growth and scintillation properties of Pr-doped SrI2 single crystals

NASA Astrophysics Data System (ADS)

Yokota, Yuui; Ito, Tomoki; Yoshino, Masao; Yamaji, Akihiro; Ohashi, Yuji; Kurosawa, Shunsuke; Kamada, Kei; Yoshikawa, Akira

2018-04-01

Pr-doped SrI2 (Pr:SrI2) single crystals with various Pr concentrations were grown by the halide-micro-pulling-down (H-μ-PD) method, and the scintillation properties were investigated. Pr1%:SrI2 single crystal with high transparency could be grown by the H-μ-PD method while Pr2, 3 and 5%:SrI2 single crystals included some cracks and opaque parts. In the photoluminescence spectrum of the Pr1%:SrI2 single crystal, an emission peak originated from the Pr3+ ion was observed around 435 nm while the radioluminescence spectra showed an emission peak around 535 nm for the undoped SrI2 and Pr:SrI2 single crystals. Light yields of Pr1, 2, 3 and 5%:SrI2 single crystals under γ-ray irradiation were 7700, 8700, 7200 and 6700 photons/MeV, respectively. Decay times of Pr1 and 2%:SrI2 single crystals under γ-ray irradiation were 55.9 and 35.0 ns of the fast decay component, and 435 and 408 ns of the slow decay component, respectively.

Passivation of Cu-Zn alloy on low carbon steel electrodeposited from a pyrophosphate medium

NASA Astrophysics Data System (ADS)

Yavuz, Abdulcabbar; Yakup Hacıibrahimoğlu, M.; Bedir, Metin

2018-01-01

The motivation of this study is to understand whether zinc-based alloy also has a passivation behaviour similar to zinc itself. Cu-Zn alloys were electrodeposited potentiostatically from a pyrophosphate medium on a carbon steel electrode and their corrosion behaviours were studied. Pt and carbon steel electrodes were used in order to examine the corrosion/passivation behaviour of bare Cu, bare Zn and Cu-Zn alloy coatings. The passivation behaviour of all brass-modified electrodes having Zn content between 10% and 100% was investigated. The growth potential affects the morphology and structure of crystals. The brass coatings are more porous than their pure components. The crystalline structure of Cu-Zn alloys can be obtained by changing the deposition potential. The zinc content in brass increases when the deposition voltage applied decreases. However, the growth potential and the ratio of zinc in brass do not affect the passivation behaviour of the resulting alloys. The coatings obtained by applying different growth potentials were immersed in tap water for 24 h to compare their corrosion behaviours with carbon steel having pitting formation.

Effect of nitrogen doping on structural, morphological, optical and electrical properties of radio frequency magnetron sputtered zinc oxide thin films

NASA Astrophysics Data System (ADS)

Perumal, R.; Hassan, Z.

2016-06-01

Zinc oxide receives remarkable attention due to its several attractive physical properties. Zinc oxide thin films doped with nitrogen were grown by employing RF magnetron sputtering method at room temperature. Doping was accomplished in gaseous medium by mixing high purity nitrogen gas along with argon sputtering gas. Structural studies confirmed the high crystalline nature with c-axis oriented growth of the nitrogen doped zinc oxide thin films. The tensile strain was developed due to the incorporation of the nitrogen into the ZnO crystal lattice. Surface roughness of the grown films was found to be decreased with increasing doping level was identified through atomic force microscope analysis. The presenting phonon modes of each film were confirmed through FTIR spectral analysis. The increasing doping level leads towards red-shifting of the cut-off wavelength due to decrement of the band gap was identified through UV-vis spectroscopy. All the doped films exhibited p-type conductivity was ascertained using Hall measurements and the obtained results were presented.

Mg- and Zn-modified calcium phosphates prepared by biomimetic precipitation and subsequent treatment at high temperature.

PubMed

Rabadjieva, D; Tepavitcharova, S; Gergulova, R; Sezanova, K; Titorenkova, R; Petrov, O; Dyulgerova, E

2011-10-01

Powders of magnesium-modified as well as zinc-modified calcium phosphates (Me-β-TCP and HA) with a (Ca(2+)+Mg(2+)+Zn(2+)+Na(+)+K(+))/P ratio of 1.3-1.4 and various Me(2+)/(Me(2+)+Ca(2+)) ratios (from 0.005 to 0.16) were prepared in biomimetic electrolyte systems at pH 8, mother liquid maturation and further syntering at 600-1000°C. Some differences in zinc and magnesium modifications have been prognosed on the basis of thermodynamic modeling of the studied systems and explained by the Mg(2+) and Zn(2+) ion chemical behaviour. The temperature as well as the degree of Zn(2+) and Mg(2+) ions substitutions were found to stabilize the β-TCP structure and this effect was more prononced for zinc. Thus, zinc-modified β-TCP powders consisting of idiomorphic crystals were obtained through sintering of Zn(2+) ion substituted calcium phosphates precursors at 800-1000°C. The Mg(2+) ion substitution leads to obtaining magnesium-modified β-TCP with spherical grains.

Synthesis, characterization and solid-state properties of [Zn(Hdmmthiol)2]\\cdot2H2O complex

NASA Astrophysics Data System (ADS)

Dagdelen, Fethi; Aydogdu, Yildirim; Dey, Kamalendu; Biswas, Susobhan

2016-05-01

The zinc(II) complex with tridentate thiohydrazone ligand have been prepared by metal template reaction. The metal template reaction was used to prepare the zinc (II) complex with tridentate thiohydrazone ligand. The reaction of diacetylmonoxime and, morpholine N-thiohydrazidewith Zn(OAc)2 \\cdot2H2O under reflux yielded the formation of the [Zn(Hdmmthiol )2]\\cdot2H2O complex. The complex was characterized by a combination of protocols including elemental analysis, UV+vis, FT-IR, TG and PXRD. The temperature dependence of the electrical conductivity and the optical property of the [Zn(Hdmmthiol )2] \\cdot2H2O complex is called H2dammthiol was studied. Powder X-ray diffraction (PXRD) method was used to investigate the crystal structure of the sample. The zinc complex was shown to be a member of the triclinic system. The zinc complex was determined to have n-type conductivity as demonstrated in the hot probe measurements. The complex was determined to display direct optical transition with band gaps of 2.52eV as determined by the optical absorption analysis.

Synthesis and characterization of ZnO thin films

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

Anilkumar, T. S., E-mail: anil24march@gmail.com; Girija, M. L., E-mail: girija.ml.grt1@gmail.com; Venkatesh, J., E-mail: phph9502@yahoo.com

2016-05-06

Zinc oxide (ZnO) Thin films were deposited on glass substrate using Spin coating method. Zinc acetate dehydrate, Carbinol and Mono-ethanolamine were used as the precursor, solvent and stabilizer respectively to prepare ZnO Thin-films. The molar ratio of Monoethanolamine to Zinc acetate was maintained as approximately 1. The thickness of the films was determined by Interference technique. The optical properties of the films were studied by UV Vis-Spectrophotometer. From transmittance and absorbance curve, the energy band gap of ZnO is found out. Electrical Conductivity measurements of ZnO are carried out by two probe method and Activation energy for the electrical conductivitymore » of ZnO are found out. The crystal structure and orientation of the films were analyzed by XRD. The XRD patterns show that the ZnO films are polycrystalline with wurtzite hexagonal structure.« less

Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN

NASA Astrophysics Data System (ADS)

Guo, Xiaoyun; Chu, Wangsheng; Ma, Sixuan; Gong, Weimin; Benfatto, Maurizio; Hu, Tiandou; Xie, Yaning; Wu, ZiYu

2006-11-01

Peptide deformylase (PDF, EC 3.5.1.27) is essential for the normal growth of eubacterium but not for mammalians. Recently, PDF has been studied as a target for new antibiotics. In this paper, X-ray absorption spectroscopy was employed to determine the local structure around the zinc ion of PDF from Leptospira Interrogans in dry powder, because it is very difficult to obtain the crystallized sample of LiPDF. We performed X-ray absorption near edge structure (XANES) calculation and reconstructed successfully the local geometry of the active center, and the results from calculations show that a water molecule (Wat1) has moved towards the zinc ion and lies in the distance range to coordinate with the zinc ion weakly. In addition, the sensitivity of theoretical spectra to the different ligand bodies was evaluated in terms of goodness-of-fit.

Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach

PubMed Central

2018-01-01

Plant homeodomain (PHD) zinc fingers are histone reader domains that are often associated with human diseases. Despite this, they constitute a poorly targeted class of readers, suggesting low ligandability. Here, we describe a successful fragment-based campaign targeting PHD fingers from the proteins BAZ2A and BAZ2B as model systems. We validated a pool of in silico fragments both biophysically and structurally and solved the first crystal structures of PHD zinc fingers in complex with fragments bound to an anchoring pocket at the histone binding site. The best-validated hits were found to displace a histone H3 tail peptide in competition assays. This work identifies new chemical scaffolds that provide suitable starting points for future ligand optimization using structure-guided approaches. The demonstrated ligandability of the PHD reader domains could pave the way for the development of chemical probes to drug this family of epigenetic readers. PMID:29529862

Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.

PubMed

Amato, Anastasia; Lucas, Xavier; Bortoluzzi, Alessio; Wright, David; Ciulli, Alessio

2018-04-20

Plant homeodomain (PHD) zinc fingers are histone reader domains that are often associated with human diseases. Despite this, they constitute a poorly targeted class of readers, suggesting low ligandability. Here, we describe a successful fragment-based campaign targeting PHD fingers from the proteins BAZ2A and BAZ2B as model systems. We validated a pool of in silico fragments both biophysically and structurally and solved the first crystal structures of PHD zinc fingers in complex with fragments bound to an anchoring pocket at the histone binding site. The best-validated hits were found to displace a histone H3 tail peptide in competition assays. This work identifies new chemical scaffolds that provide suitable starting points for future ligand optimization using structure-guided approaches. The demonstrated ligandability of the PHD reader domains could pave the way for the development of chemical probes to drug this family of epigenetic readers.

Synthesizing photovoltaic thin films of high quality copper-zinc-tin alloy with at least one chalcogen species

DOEpatents

Teeter, Glenn; Du, Hui; Young, Matthew

2013-08-06

A method for synthesizing a thin film of copper, zinc, tin, and a chalcogen species ("CZTCh" or "CZTSS") with well-controlled properties. The method includes depositing a thin film of precursor materials, e.g., approximately stoichiometric amounts of copper (Cu), zinc (Zn), tin (Sn), and a chalcogen species (Ch). The method then involves re-crystallizing and grain growth at higher temperatures, e.g., between about 725 and 925 degrees K, and annealing the precursor film at relatively lower temperatures, e.g., between 600 and 650 degrees K. The processing of the precursor film takes place in the presence of a quasi-equilibrium vapor, e.g., Sn and chalcogen species. The quasi-equilibrium vapor is used to maintain the precursor film in a quasi-equilibrium condition to reduce and even prevent decomposition of the CZTCh and is provided at a rate to balance desorption fluxes of Sn and chalcogens.

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

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

Araujo, Rafael B., E-mail: rafaelbna@gmail.com; Almeida, J. S. de, E-mail: jailton-almeida@hotmail.com; Ferreira da Silva, A.

In this work, we use density functional theory to investigate the influence of semilocal exchange and correlation effects on the electronic properties of III-nitride semiconductors considering zinc-blende and wurtzite crystal structures. We find that the inclusion of such effects through the use of the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structures of these materials giving energy band gaps which are systematically larger than the ones obtained with standard functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced with semilocal exchange and correlation effects. However,more » the effective masses are overestimated in the zinc-blende nitrides, but no systematic trend is found in the wurtzite compounds. New results for energy band gaps and effective masses of zinc-blende and wurtzite indium nitrides are presented.« less

Growth Texture and Mechanism of Zinc Nanowires Produced by Mechanical Elongation of Nanocontacts.

PubMed

Yamabe, Kammu; Kizuka, Tokushi

2018-01-01

Two zinc nanotips were brought into contact and elongated inside a transmission electron microscope, thereby growing single-crystal nanowires. The growth dynamics was observed in situ via a lattice imaging method. The preferential crystal growth directions were identified as [101-0], [112-0], [101-2-], and [0001]. Of these, the nanowires grown along the [101-0] and [112-0] directions accounted for 75% of the total and were surrounded by low-energy side surfaces, i.e., {0001}, {101-1}, and {101-0}. On the basis of these features, models of the nanowire morphology were proposed. In either growth direction, the tensile force aligned parallel to the direction along which slip events corresponding to the predominant slip system were unlikely to occur. This led to a high tensile stress for extracting atoms from the growth region, i.e., the promotion of nanowire growth.

Mechanically controlling the reversible phase transformation from zinc blende to wurtzite in AlN

DOE PAGES

Li, Zhen; Yadav, Satyesh; Chen, Youxing; ...

2017-04-10

III–V and other binary octet semiconductors often take two phase forms—wurtzite (wz) and zinc blende (zb) crystal structures—with distinct functional performance at room temperature. Here, we investigate how to control the synthesized phase structure to either wz or zb phase by tuning the interfacial strain by taking AlN as a representative III–V compound. Furthermore, by applying in situ mechanical tests at atomic scale in a transmission electron microscope, we observed the reversible phase transformation from zb to wz, and characterized the transition path—the collective glide of Shockley partials on every two {111} planes of the zb AlN.

Numerical study of slip system activity and crystal lattice rotation under wedge nanoindents in tungsten single crystals

NASA Astrophysics Data System (ADS)

Volz, T.; Schwaiger, R.; Wang, J.; Weygand, S. M.

2018-05-01

Tungsten is a promising material for plasma facing components in future nuclear fusion reactors. In the present work, we numerically investigate the deformation behavior of unirradiated tungsten (a body-centered cubic (bcc) single crystal) underneath nanoindents. A finite element (FE) model is presented to simulate wedge indentation. Crystal plasticity finite element (CPFE) simulations were performed for face-centered and body-centered single crystals accounting for the slip system family {110} <111> in the bcc crystal system and the {111} <110> slip family in the fcc system. The 90° wedge indenter was aligned parallel to the [1 ¯01 ]-direction and indented the crystal in the [0 1 ¯0 ]-direction up to a maximum indentation depth of 2 µm. In both, the fcc and bcc single crystals, the activity of slip systems was investigated and compared. Good agreement with the results from former investigations on fcc single crystals was observed. Furthermore, the in-plane lattice rotation in the material underneath an indent was determined and compared for the fcc and bcc single crystals.

Biosynthesis of pteridines. Reaction mechanism of GTP cyclohydrolase I.

PubMed

Rebelo, Jorge; Auerbach, Günter; Bader, Gerd; Bracher, Andreas; Nar, Herbert; Hösl, Cornelia; Schramek, Nicholas; Kaiser, Johannes; Bacher, Adelbert; Huber, Robert; Fischer, Markus

2003-02-14

GTP cyclohydrolase I catalyses the hydrolytic release of formate from GTP followed by cyclization to dihydroneopterin triphosphate. The enzymes from bacteria and animals are homodecamers containing one zinc ion per subunit. Replacement of Cys110, Cys181, His112 or His113 of the enzyme from Escherichia coli by serine affords catalytically inactive mutant proteins with reduced capacity to bind zinc. These mutant proteins are unable to convert GTP or the committed reaction intermediate, 2-amino-5-formylamino-6-(beta-ribosylamino)-4(3H)-pyrimidinone 5'-triphosphate, to dihydroneopterin triphosphate. The crystal structures of GTP complexes of the His113Ser, His112Ser and Cys181Ser mutant proteins determined at resolutions of 2.5A, 2.8A and 3.2A, respectively, revealed the conformation of substrate GTP in the active site cavity. The carboxylic group of the highly conserved residue Glu152 anchors the substrate GTP, by hydrogen bonding to N-3 and to the position 2 amino group. Several basic amino acid residues interact with the triphosphate moiety of the substrate. The structure of the His112Ser mutant in complex with an undefined mixture of nucleotides determined at a resolution of 2.1A afforded additional details of the peptide folding. Comparison between the wild-type and mutant enzyme structures indicates that the catalytically active zinc ion is directly coordinated to Cys110, Cys181 and His113. Moreover, the zinc ion is complexed to a water molecule, which is in close hydrogen bond contact to His112. In close analogy to zinc proteases, the zinc-coordinated water molecule is suggested to attack C-8 of the substrate affording a zinc-bound 8R hydrate of GTP. Opening of the hydrated imidazole ring affords a formamide derivative, which remains coordinated to zinc. The subsequent hydrolysis of the formamide motif has an absolute requirement for zinc ion catalysis. The hydrolysis of the formamide bond shows close mechanistic similarity with peptide hydrolysis by zinc proteases.

A preliminary review of organic materials single crystal growth by the Czochralski technique

NASA Astrophysics Data System (ADS)

Penn, B. G.; Shields, A. W.; Frazier, D. O.

1988-09-01

The growth of single crystals of organic compounds by the Czochralski method is reviewed. From the literature it is found that single crystals of benzil, a nonlinear optical material with a d sub 11 value of 11.2 + or - 1.5 x d sub 11 value of alpha quartz, has fewer dislocations than generally contained in Bridgman crystals. More perfect crystals were grown by repeated Czochralski growth. This consists of etching away the defect-containing portion of a Czochralski grown crystal and using it as a seed for further growth. Other compounds used to grow single crystals are benzophenone, 12-tricosanone (laurone), and salol. The physical properties, growth apparatus, and processing conditions presented in the literature are discussed. Moreover, some of the possible advantages of growing single crystals of organic compounds in microgravity to obtain more perfect crystals than on Earth are reviewed.

A preliminary review of organic materials single crystal growth by the Czochralski technique

NASA Technical Reports Server (NTRS)

Penn, B. G.; Shields, A. W.; Frazier, D. O.

1988-01-01

The growth of single crystals of organic compounds by the Czochralski method is reviewed. From the literature it is found that single crystals of benzil, a nonlinear optical material with a d sub 11 value of 11.2 + or - 1.5 x d sub 11 value of alpha quartz, has fewer dislocations than generally contained in Bridgman crystals. More perfect crystals were grown by repeated Czochralski growth. This consists of etching away the defect-containing portion of a Czochralski grown crystal and using it as a seed for further growth. Other compounds used to grow single crystals are benzophenone, 12-tricosanone (laurone), and salol. The physical properties, growth apparatus, and processing conditions presented in the literature are discussed. Moreover, some of the possible advantages of growing single crystals of organic compounds in microgravity to obtain more perfect crystals than on Earth are reviewed.

Mechanochemical Synthesis of Carbon Nanothread Single Crystals.

PubMed

Li, Xiang; Baldini, Maria; Wang, Tao; Chen, Bo; Xu, En-Shi; Vermilyea, Brian; Crespi, Vincent H; Hoffmann, Roald; Molaison, Jamie J; Tulk, Christopher A; Guthrie, Malcolm; Sinogeikin, Stanislav; Badding, John V

2017-11-15

Synthesis of well-ordered reduced dimensional carbon solids with extended bonding remains a challenge. For example, few single-crystal organic monomers react under topochemical control to produce single-crystal extended solids. We report a mechanochemical synthesis in which slow compression at room temperature under uniaxial stress can convert polycrystalline or single-crystal benzene monomer into single-crystalline packings of carbon nanothreads, a one-dimensional sp 3 carbon nanomaterial. The long-range order over hundreds of microns of these crystals allows them to readily exfoliate into fibers. The mechanochemical reaction produces macroscopic single crystals despite large dimensional changes caused by the formation of multiple strong, covalent C-C bonds to each monomer and a lack of reactant single-crystal order. Therefore, it appears not to follow a topochemical pathway, but rather one guided by uniaxial stress, to which the nanothreads consistently align. Slow-compression room-temperature synthesis may allow diverse molecular monomers to form single-crystalline packings of polymers, threads, and higher dimensional carbon networks.

Zinc pharmacokinetic parameters in the determination of body zinc status in children.

PubMed

Vale, S H L; Leite, L D; Alves, C X; Dantas, M M G; Costa, J B S; Marchini, J S; França, M C; Brandão-Neto, J

2014-02-01

Serum or tissue zinc concentrations are often used to assess body zinc status. However, all of these methods are relatively inaccurate. Thus, we investigated three different kinetic methods for the determination of zinc clearance to establish which of these could detect small changes in the body zinc status of children. Forty apparently healthy children were studied. Renal handling of zinc was investigated during intravenous zinc administration (0.06537 mg Zn/kg of body weight), both before and after oral zinc supplementation (5 mg Zn/day for 3 months). Three kinetic methods were used to determine zinc clearance: CZn-Formula A and CZn-Formula B were both used to calculate systemic clearance; the first is a general formula and the second is used for the specific analysis of a single-compartment model; CZn-Formula C is widely used in medical practices to analyze kinetic routine. Basal serum zinc values, which were within the reference range for healthy children, increased significantly after oral zinc supplementation. The three formulas used gave different results for zinc clearance both before and after oral zinc supplementation. CZn-Formula B showed a positive correlation with basal serum zinc concentration after oral supplementation (R2=0.1172, P=0.0306). In addition, CZn-Formula B (P=0.0002) was more effective than CZn-Formula A (P=0.6028) and CZn-Formula C (P=0.0732) in detecting small variations in body zinc status. All three of the formulas used are suitable for studying zinc kinetics; however, CZn-Formula B is particularly effective at detecting small changes in body zinc status in healthy children.

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 and microtopographic study of CuInSe{sub 2} single crystals

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

Chauhan, Sanjaysinh M.; Chaki, Sunil, E-mail: sunilchaki@yahoo.co.in; Deshpande, M. P.

2016-05-23

The CuInSe{sub 2} single crystals were grown by chemical vapour transport (CVT) technique using iodine as transporting agent. The elemental composition of the as-grown CuInSe{sub 2} single crystals was determined by energy dispersive analysis of X-ray (EDAX). The unit cell crystal structure and lattice parameters were determined by X-ray diffraction (XRD) technique. The surface microtopographic study of the as-grown CuInSe{sub 2} single crystals surfaces were done to study the defects, growth mechanism, etc. of the CVT grown crystals.

Method for the preparation of inorganic single crystal and polycrystalline electronic materials

NASA Technical Reports Server (NTRS)

Groves, W. O. (Inventor)

1969-01-01

Large area, semiconductor crystals selected from group 3-5 compounds and alloys are provided for semiconductor device fabrication by the use of a selective etching operation which completely removes the substrate on which the desired crystal was deposited. The substrate, selected from the same group as the single crystal, has a higher solution rate than the epitaxial single crystal which is essentially unaffected by the etching solution. The preparation of gallium phosphide single crystals using a gallium arsenide substrate and a concentrated nitric acid etching solution is described.

Rechargeable nickel-3D zinc batteries: An energy-dense, safer alternative to lithium-ion.

PubMed

Parker, Joseph F; Chervin, Christopher N; Pala, Irina R; Machler, Meinrad; Burz, Michael F; Long, Jeffrey W; Rolison, Debra R

2017-04-28

The next generation of high-performance batteries should include alternative chemistries that are inherently safer to operate than nonaqueous lithium-based batteries. Aqueous zinc-based batteries can answer that challenge because monolithic zinc sponge anodes can be cycled in nickel-zinc alkaline cells hundreds to thousands of times without undergoing passivation or macroscale dendrite formation. We demonstrate that the three-dimensional (3D) zinc form-factor elevates the performance of nickel-zinc alkaline cells in three fields of use: (i) >90% theoretical depth of discharge (DOD Zn ) in primary (single-use) cells, (ii) >100 high-rate cycles at 40% DOD Zn at lithium-ion-commensurate specific energy, and (iii) the tens of thousands of power-demanding duty cycles required for start-stop microhybrid vehicles. Copyright © 2017, American Association for the Advancement of Science.

Crystallization and preliminary X-ray study of a (2R,3R)-2,3-butanediol dehydrogenase from Bacillus coagulans 2-6

PubMed Central

Miao, Xiangzhi; Huang, Xianhui; Zhang, Guofang; Zhao, Xiufang; Zhu, Xianming; Dong, Hui

2013-01-01

(2R,3R)-2,3-Butanediol dehydrogenase (R,R-BDH) from Bacillus coagulans 2-6 is a zinc-dependent medium-chain alcohol dehydrogenase. Recombinant R,R-BDH with a His6 tag at the C-terminus was expressed in Escherichia coli BL21 (DE3) cells and purified by Ni2+-chelating affinity and size-exclusion chromatography. Crystals were grown by the hanging-drop vapour-diffusion method at 289 K. The crystallization condition consisted of 8%(v/v) Tacsimate pH 4.6, 18%(w/v) polyethylene glycol 3350. The crystal diffracted to 2.8 Å resolution in the orthorhombic space group P212121, with unit-cell parameters a = 88.35, b = 128.73, c = 131.03 Å. PMID:24100567

Human insulin polymorphism upon ligand binding and pH variation: the case of 4-ethylresorcinol.

PubMed

Fili, S; Valmas, A; Norrman, M; Schluckebier, G; Beckers, D; Degen, T; Wright, J; Fitch, A; Gozzo, F; Giannopoulou, A E; Karavassili, F; Margiolaki, I

2015-09-01

This study focuses on the effects of the organic ligand 4-ethylresorcinol on the crystal structure of human insulin using powder X-ray crystallography. For this purpose, systematic crystallization experiments have been conducted in the presence of the organic ligand and zinc ions within the pH range 4.50-8.20, while observing crystallization behaviour around the isoelectric point of insulin. High-throughput crystal screening was performed using a laboratory X-ray diffraction system. The most representative samples were selected for synchrotron X-ray diffraction measurements, which took place at the European Synchrotron Radiation Facility (ESRF) and the Swiss Light Source (SLS). Four different crystalline polymorphs have been identified. Among these, two new phases with monoclinic symmetry have been found, which are targets for the future development of microcrystalline insulin drugs.

Crystallization and preliminary X-ray study of a (2R,3R)-2,3-butanediol dehydrogenase from Bacillus coagulans 2-6.

PubMed

Miao, Xiangzhi; Huang, Xianhui; Zhang, Guofang; Zhao, Xiufang; Zhu, Xianming; Dong, Hui

2013-10-01

(2R,3R)-2,3-Butanediol dehydrogenase (R,R-BDH) from Bacillus coagulans 2-6 is a zinc-dependent medium-chain alcohol dehydrogenase. Recombinant R,R-BDH with a His6 tag at the C-terminus was expressed in Escherichia coli BL21 (DE3) cells and purified by Ni2+-chelating affinity and size-exclusion chromatography. Crystals were grown by the hanging-drop vapour-diffusion method at 289 K. The crystallization condition consisted of 8%(v/v) Tacsimate pH 4.6, 18%(w/v) polyethylene glycol 3350. The crystal diffracted to 2.8 Å resolution in the orthorhombic space group P2₁2₁2₁, with unit-cell parameters a=88.35, b=128.73, c=131.03 Å.

Human insulin polymorphism upon ligand binding and pH variation: the case of 4-ethylresorcinol

PubMed Central

Fili, S.; Valmas, A.; Norrman, M.; Schluckebier, G.; Beckers, D.; Degen, T.; Wright, J.; Fitch, A.; Gozzo, F.; Giannopoulou, A. E.; Karavassili, F.; Margiolaki, I.

2015-01-01

This study focuses on the effects of the organic ligand 4-ethylresorcinol on the crystal structure of human insulin using powder X-ray crystallography. For this purpose, systematic crystallization experiments have been conducted in the presence of the organic ligand and zinc ions within the pH range 4.50–8.20, while observing crystallization behaviour around the isoelectric point of insulin. High-throughput crystal screening was performed using a laboratory X-ray diffraction system. The most representative samples were selected for synchrotron X-ray diffraction measurements, which took place at the European Synchrotron Radiation Facility (ESRF) and the Swiss Light Source (SLS). Four different crystalline polymorphs have been identified. Among these, two new phases with monoclinic symmetry have been found, which are targets for the future development of microcrystalline insulin drugs. PMID:26306195

Crystal structure of bacterial cell-surface alginate-binding protein with an M75 peptidase motif

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

Maruyama, Yukie; Ochiai, Akihito; Mikami, Bunzo

Research highlights: {yields} Bacterial alginate-binding Algp7 is similar to component EfeO of Fe{sup 2+} transporter. {yields} We determined the crystal structure of Algp7 with a metal-binding motif. {yields} Algp7 consists of two helical bundles formed through duplication of a single bundle. {yields} A deep cleft involved in alginate binding locates around the metal-binding site. {yields} Algp7 may function as a Fe{sup 2+}-chelated alginate-binding protein. -- Abstract: A gram-negative Sphingomonas sp. A1 directly incorporates alginate polysaccharide into the cytoplasm via the cell-surface pit and ABC transporter. A cell-surface alginate-binding protein, Algp7, functions as a concentrator of the polysaccharide in the pit.more » Based on the primary structure and genetic organization in the bacterial genome, Algp7 was found to be homologous to an M75 peptidase motif-containing EfeO, a component of a ferrous ion transporter. Despite the presence of an M75 peptidase motif with high similarity, the Algp7 protein purified from recombinant Escherichia coli cells was inert on insulin B chain and N-benzoyl-Phe-Val-Arg-p-nitroanilide, both of which are substrates for a typical M75 peptidase, imelysin, from Pseudomonas aeruginosa. The X-ray crystallographic structure of Algp7 was determined at 2.10 A resolution by single-wavelength anomalous diffraction. Although a metal-binding motif, HxxE, conserved in zinc ion-dependent M75 peptidases is also found in Algp7, the crystal structure of Algp7 contains no metal even at the motif. The protein consists of two structurally similar up-and-down helical bundles as the basic scaffold. A deep cleft between the bundles is sufficiently large to accommodate macromolecules such as alginate polysaccharide. This is the first structural report on a bacterial cell-surface alginate-binding protein with an M75 peptidase motif.« less

Porosity Evolution in a Creeping Single Crystal (Preprint)

DTIC Science & Technology

2012-08-01

1] indicated that the growth of initially present processing induced voids in a nickel based single crystal superalloy played a significant role in...processing induced voids in a nickel based single crystal superalloy played a significant role in limiting creep life. Also, creep tests on single...experimental observations of creep deformation and failure of a nickel based single crystal superalloy, [1, 2]. Metallographic observations have shown that Ni

Polymorphic one-dimensional (N2H4)2ZnTe: soluble precursors for the formation of hexagonal or cubic zinc telluride.

PubMed

Mitzi, David B

2005-10-03

Two hydrazine zinc(II) telluride polymorphs, (N2H4)2ZnTe, have been isolated, using ambient-temperature solution-based techniques, and the crystal structures determined: alpha-(N2H4)2ZnTe (1) [P21, a = 7.2157(4) Angstroms, b = 11.5439(6) Angstroms, c = 7.3909(4) Angstroms, beta = 101.296(1) degrees, Z = 4] and beta-(N2H4)2ZnTe (2) [Pn, a = 8.1301(5) Angstroms, b = 6.9580(5) Angstroms, c = 10.7380(7) Angstroms, beta = 91.703(1) degrees, Z = 4]. The zinc atoms in 1 and 2 are tetrahedrally bonded to two terminal hydrazine molecules and two bridging tellurium atoms, leading to the formation of extended one-dimensional (1-D) zinc telluride chains, with different chain conformations and packings distinguishing the two polymorphs. Thermal decomposition of (N2H4)2ZnTe first yields crystalline wurtzite (hexagonal) ZnTe at temperatures as low as 200 degrees C, followed by the more stable zinc blende (cubic) form at temperatures above 350 degrees C. The 1-D polymorphs are soluble in hydrazine and can be used as convenient precursors for the low-temperature solution processing of p-type ZnTe semiconducting films.

Growth and surface topography of WSe{sub 2} single crystal

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

Dixit, Vijay, E-mail: vijdix1@gmail.com; Vyas, Chirag; Pataniya, Pratik

2016-05-06

Tungsten Di-Selenide belongs to the family of TMDCs showing their potential applications in the fields of Optoelectronics and PEC solar cells. Here in the present investigation single crystals of WSe{sub 2} were grown by Direct Vapour Transport Technique in a dual zone furnace having temperature difference of 50 K between the two zones. These single crystals were characterized by EDAX which confirms the stiochiometry of the grown crystals. Surface topography of the crystal was studied by optical micrograph showing the left handed spirals on the surface of WSe{sub 2} crystals. Single crystalline nature of the crystals was confirmed by SAED.

Viral assembly of oriented quantum dot nanowires

NASA Astrophysics Data System (ADS)

Mao, Chuanbin; Flynn, Christine E.; Hayhurst, Andrew; Sweeney, Rozamond; Qi, Jifa; Georgiou, George; Iverson, Brent; Belcher, Angela M.

2003-06-01

The highly organized structure of M13 bacteriophage was used as an evolved biological template for the nucleation and orientation of semiconductor nanowires. To create this organized template, peptides were selected by using a pIII phage display library for their ability to nucleate ZnS or CdS nanocrystals. The successful peptides were expressed as pVIII fusion proteins into the crystalline capsid of the virus. The engineered viruses were exposed to semiconductor precursor solutions, and the resultant nanocrystals that were templated along the viruses to form nanowires were extensively characterized by using high-resolution analytical electron microscopy and photoluminescence. ZnS nanocrystals were well crystallized on the viral capsid in a hexagonal wurtzite or a cubic zinc blende structure, depending on the peptide expressed on the viral capsid. Electron diffraction patterns showed single-crystal type behavior from a polynanocrystalline area of the nanowire formed, suggesting that the nanocrystals on the virus were preferentially oriented with their [001] perpendicular to the viral surface. Peptides that specifically directed CdS nanocrystal growth were also engineered into the viral capsid to create wurtzite CdS virus-based nanowires. Lastly, heterostructured nucleation was achieved with a dual-peptide virus engineered to express two distinct peptides within the same viral capsid. This work represents a genetically controlled biological synthesis route to a semiconductor nanoscale heterostructure.

Viral assembly of oriented quantum dot nanowires.

PubMed

Mao, Chuanbin; Flynn, Christine E; Hayhurst, Andrew; Sweeney, Rozamond; Qi, Jifa; Georgiou, George; Iverson, Brent; Belcher, Angela M

2003-06-10

The highly organized structure of M13 bacteriophage was used as an evolved biological template for the nucleation and orientation of semiconductor nanowires. To create this organized template, peptides were selected by using a pIII phage display library for their ability to nucleate ZnS or CdS nanocrystals. The successful peptides were expressed as pVIII fusion proteins into the crystalline capsid of the virus. The engineered viruses were exposed to semiconductor precursor solutions, and the resultant nanocrystals that were templated along the viruses to form nanowires were extensively characterized by using high-resolution analytical electron microscopy and photoluminescence. ZnS nanocrystals were well crystallized on the viral capsid in a hexagonal wurtzite or a cubic zinc blende structure, depending on the peptide expressed on the viral capsid. Electron diffraction patterns showed single-crystal type behavior from a polynanocrystalline area of the nanowire formed, suggesting that the nanocrystals on the virus were preferentially oriented with their [001] perpendicular to the viral surface. Peptides that specifically directed CdS nanocrystal growth were also engineered into the viral capsid to create wurtzite CdS virus-based nanowires. Lastly, heterostructured nucleation was achieved with a dual-peptide virus engineered to express two distinct peptides within the same viral capsid. This work represents a genetically controlled biological synthesis route to a semiconductor nanoscale heterostructure.

Photoluminescence study of as-grown vertically standing wurtzite InP nanowire ensembles.

PubMed

Iqbal, Azhar; Beech, Jason P; Anttu, Nicklas; Pistol, Mats-Erik; Samuelson, Lars; Borgström, Magnus T; Yartsev, Arkady

2013-03-22

We demonstrate a method that enables the study of photoluminescence of as-grown nanowires on a native substrate by non-destructively suppressing the contribution of substrate photoluminescence. This is achieved by using polarized photo-excitation and photoluminescence and by making an appropriate choice of incident angle of both excitation beam and photoluminescence collection direction. Using TE-polarized excitation at a wavelength of 488 nm at an incident angle of ∼70° we suppress the InP substrate photoluminescence relative to that of the InP nanowires by about 80 times. Consequently, the photoluminescence originating from the nanowires becomes comparable to and easily distinguishable from the substrate photoluminescence. The measured photoluminescence, which peaks at photon energies of ∼1.35 eV and ∼1.49 eV, corresponds to the InP substrate with zinc-blende crystal structure and to the InP nanowires with wurtzite crystal structure, respectively. The photoluminescence quantum yield of the nanowires was found to be ∼20 times lower than that of the InP substrate. The nanowires, grown vertically in a random ensemble, neither exhibit substantial emission polarization selectivity to the axis of the nanowires nor follow excitation polarization preferences observed previously for a single nanowire.

Ultrathin solution-processed single crystals of thiophene-phenylene co-oligomers for organic field-effect devices

NASA Astrophysics Data System (ADS)

Glushkova, Anastasia V.; Poimanova, Elena Yu.; Bruevich, Vladimir V.; Luponosov, Yuriy N.; Ponomarenko, Sergei A.; Paraschuk, Dmitry Yu.

2017-08-01

Thiophene-phenylene co-oligomers (TPCO) single crystals are promising materials for organic light-emitting devices, e.g., light-emitting transistors (OLETs), due to their ability to combine high luminescence and efficient charge transport. However, optical confinement in platy single crystals strongly decreases light emission from their top surface degrading the device performance. To avoid optical waveguiding, single crystals thinner than 100 nm would be beneficial. Herein, we report on solution-processed ultrathin single crystals of TPCO and study their charge transport properties. As materials we used 1,4-bis(5'-hexyl-2,2'-bithiophene-5-yl)benzene (DH-TTPTT) and 1,4-bis(5'-decyl-2,2'-bithiophene-5-yl)benzene (DD-TTPTT). The ultrathin single crystals were studied by optical polarization, atomic-force, and transmission electron microscopies, and as active layers in organic field effect transistors (OFET). The OFET hole mobility was increased tenfold for the oligomer with longer alkyl substituents (DD-TTPTT) reaching 0.2 cm2/Vs. Our studies of crystal growth indicate that if the substrate is wetted, it has no significant effect on the crystal growth. We conclude that solution-processed ultrathin TPCO single crystals are a promising platform for organic optoelectronic field-effect devices.

Nanoparticles Incorporated inside Single-Crystals: Enhanced Fluorescent Properties

DOE PAGES

Liu, Yujing; Zang, Huidong; Wang, Ling; ...

2016-09-25

Incorporation of guest materials inside single-crystalline hosts leads to single-crystal composites that have become more and more frequently seen in both biogenic and synthetic crystals. The unique composite structure together with long-range ordering promises special properties that are, however, less often demonstrated. In this study, we examine the fluorescent properties of quantum dots (QDs) and polymer dots (Pdots) encapsulated inside the hosts of calcite single-crystals. Two CdTe QDs and two Pdots are incorporated into growing calcite crystals, as the QDs and Pdots are dispersed in the crystallization media of agarose gels. As a result, enhanced fluorescent properties are obtained frommore » the QDs and Pdots inside calcite single-crystals with greatly improved photostability and significantly prolonged fluorescence lifetime, compared to those in solutions and gels. Particularly, the fluorescence lifetime increases by 0.5-1.6 times after the QDs or Pdots are incorporated. The enhanced fluorescent properties indicate the advantages of encapsulation by single-crystal hosts that provide dense shells to isolate the fluorescent nanoparticles from atmosphere. As such, this work has implications for advancing the research of single-crystal composites toward their functional design.« less

Solar cell structure incorporating a novel single crystal silicon material

DOEpatents

Pankove, Jacques I.; Wu, Chung P.

1983-01-01

A novel hydrogen rich single crystal silicon material having a band gap energy greater than 1.1 eV can be fabricated by forming an amorphous region of graded crystallinity in a body of single crystalline silicon and thereafter contacting the region with atomic hydrogen followed by pulsed laser annealing at a sufficient power and for a sufficient duration to recrystallize the region into single crystal silicon without out-gassing the hydrogen. The new material can be used to fabricate semiconductor devices such as single crystal silicon solar cells with surface window regions having a greater band gap energy than that of single crystal silicon without hydrogen.

Crystal growth, structural, thermal and mechanical behavior of l-arginine 4-nitrophenolate 4-nitrophenol dihydrate (LAPP) single crystals.

PubMed

Mahadevan, M; Ramachandran, K; Anandan, P; Arivanandhan, M; Bhagavannarayana, G; Hayakawa, Y

2014-12-10

Single crystals of l-arginine 4-nitrophenolate 4-nitrophenol dihydrate (LAPP) have been grown successfully from the solution of l-arginine and 4-nitrophenol. Slow evaporation of solvent technique was adopted to grow the bulk single crystals. Single crystal X-ray diffraction analysis confirms the grown crystal has monoclinic crystal system with space group of P21. Powder X-ray diffraction analysis shows the good crystalline nature. The crystalline perfection of the grown single crystals was analyzed by HRXRD by employing a multicrystal X-ray diffractometer. The functional groups were identified from proton NMR spectroscopic analysis. Linear and nonlinear optical properties were determined by UV-Vis spectrophotometer and Kurtz powder technique respectively. It is found that the grown crystal has no absorption in the green wavelength region and the SHG efficiency was found to be 2.66 times that of the standard KDP. The Thermal stability of the crystal was found by obtaining TG/DTA curve. The mechanical behavior of the grown crystal has been studied by Vicker's microhardness method. Copyright © 2014 Elsevier B.V. All rights reserved.

Microtube-Czochralski technique (μT-CZ):. a novel way of seeding the melt to grow bulk single crystal

NASA Astrophysics Data System (ADS)

Sankaranarayanan, K.; Ramasamy, P.

1998-09-01

A novel microtube seeding has been proposed in the conventional Czochralski pulling technique to grow a bulk single crystal. The versatility of the technique has been shown by adopting this method for the growth of benzil. Benzil single crystals having hexagonal facets are grown by this technique called the microtube-Czochralski technique (μT-CZ). Due to capillary rise, a fine column of melt was crystallized inside the microtube, which leads to the formation of the single crystal nucleation and ends up with hexagonal morphology. The reproducibility for getting single crystal is about 80%. It is evident that this technique is more viable to grow a bulk single crystal from the melt without a pregrown-seed. Further, the proposed μT-CZ technique can also be extended to other newer materials with the proper choice of the microtube.

Effect of Chain Conformation on the Single-Molecule Melting Force in Polymer Single Crystals: Steered Molecular Dynamics Simulations Study.

PubMed

Feng, Wei; Wang, Zhigang; Zhang, Wenke

2017-02-28

Understanding the relationship between polymer chain conformation as well as the chain composition within the single crystal and the mechanical properties of the corresponding single polymer chain will facilitate the rational design of high performance polymer materials. Here three model systems of polymer single crystals, namely poly(ethylene oxide) (PEO), polyethylene (PE), and nylon-66 (PA66) have been chosen to study the effects of chain conformation, helical (PEO) versus planar zigzag conformation (PE, PA66), and chain composition (PE versus PA66) on the mechanical properties of a single polymer chain. To do that, steered molecular dynamics simulations were performed on those polymer single crystals by pulling individual polymer chains out of the crystals. Our results show that the patterns of force-extension curve as well as the chain moving mode are closely related to the conformation of the polymer chain in the single crystal. In addition, hydrogen bonds can enhance greatly the force required to stretch the polymer chain out of the single crystal. The dynamic breaking and reformation of multivalent hydrogen bonds have been observed for the first time in PA66 at the single molecule level.