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Records |
Links |
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Author |
Wei, P.; Ke, B.; Xing, L.; Li, C.; Ma, S.; Nie, X.; Zhu, W.; Sang, X.; Zhang, Q.; Van Tendeloo, G.; Zhao, W. |
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| |
Title  |
Atomic-resolution interfacial structures and diffusion kinetics in Gd/Bi0.5Sb1.5Te3 magnetocaloric/thermoelectric composites |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Materials Characterization |
Abbreviated Journal |
Mater Charact |
|
| |
Volume |
163 |
Issue |
|
Pages |
110240-110248 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The demand of a full solid-state cooling technology based on magnetocaloric and thermoelectric effects has led to a growing interest in screening candidate materials with high-efficiency cooling performance, which also stimulates the exploration of magnetocaloric/thermoelectric hybrid cooling materials. A series of Gd/Bi0.5Sb1.5Te3 composites was fabricated in order to develop the hybrid cooling technology. The chemical composition, phase structure and diffusion kinetics across the reaction layers in Gd/Bi0.5Sb1.5Te3 composites were analyzed at different reaction temperatures. Micro-area elemental analysis indicates that the formation of interfacial phases is dominated by the diffusion of Gd and Te while the diffusion of Bi and Sb is impeded. The interfacial phases, including GdTe2, GdTe3, and intermediate phases GdTex, are identified by atomic-resolution electron microscopy. The concentration modulation of Gd and Te is adapted by altering the stacking of the Te square-net sheets and the corrugated GdTe sheets. Boltzmann-Marano analysis was applied to reveal the diffusion kinetics of Gd and Te in the interfacial layers. The diffusion coefficients of Te in GdTe2 and GdTe3 are much higher than that of Gd while in GdTe the situation is reversed. This study provides a clear picture to understand the interfacial phase structures down to an atomic scale as well as the interfacial diffusion kinetics in Gd/Bi0.5Sb1.5Te3 hybrid cooling materials. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Wos |
000551341700045 |
Publication Date |
2020-03-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
|
| |
ISSN |
1044-5803 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.7 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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| |
Notes |
; This work was supported by National Natural Science Foundation of China (Nos. 91963122, 11834012, 51620105014, 51521001, 51902237), National Key Research and Development Program of China (No. 2018YFB0703603), the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX, 183101006). XRD and EPMA experiments were performed at the Center for Materials Research and Testing of Wuhan University of Technology. ; |
Approved |
Most recent IF: 4.7; 2020 IF: 2.714 |
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| |
Call Number |
UA @ admin @ c:irua:171317 |
Serial |
6456 |
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| Permanent link to this record |
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Author |
Chen, C.; Sang, X.; Cui, W.; Xing, L.; Nie, X.; Zhu, W.; Wei, P.; Hu, Z.-Y.; Zhang, Q.; Van Tendeloo, G.; Zhao, W. |
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| |
Title |
Atomic-resolution fine structure and chemical reaction mechanism of Gd/YbAl₃ thermoelectric-magnetocaloric heterointerface |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
|
| |
Volume |
831 |
Issue |
|
Pages |
154722-154728 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Thermoelectric materials and magnetocaloric materials are promising candidates for solid-state refrigeration applications. The combination of thermoelectric and magnetocaloric effects could potentially lead to more efficient refrigeration techniques. We designed and successfully synthesized Gd/YbAl3 composites using a YbAl3 matrix with good low-temperature thermoelectric performance and Gd microspheres with a high magnetocaloric performance, using a sintering condition of 750 degrees C and 50 MPa. Using aberration-corrected scanning transmission electron microscopy (STEM), it was discovered that the heterointerface between Gd and YbAl 3 is composed of five sequential interfacial layers: GdAl3, GdAl2, GdAl, Gd3Al2, and Gd3Al. The diffusion of Al atoms plays a crucial role in the formation of these interfacial layers, while Yb or Gd do not participate in the interlayer diffusion. This work provides the essential structural information for further optimizing and designing high-performance composites for thermoelectric-magnetocaloric hybrid refrigeration applications. (C) 2020 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000531727900005 |
Publication Date |
2020-03-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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| |
Notes |
; This work was supported by National Natural Science Foundation of China (Nos. 11834012, 51620105014, 91963207, 91963122, 51902237) and National Key R&D Program of China (No. 2018YFB0703603, 2019YFA0704903, SQ2018YFE010905). EPMA experiments were performed at the Center for Materials Research and Testing of Wuhan University of Technology. The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX). ; |
Approved |
Most recent IF: 6.2; 2020 IF: 3.133 |
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Call Number |
UA @ admin @ c:irua:169447 |
Serial |
6455 |
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| Permanent link to this record |
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Author |
Zhang, T.; Schilling, W.; Khan, S.U.; Ching, H.Y.V.; Lu, C.; Chen, J.; Jaworski, A.; Barcaro, G.; Monti, S.; De Wael, K.; Slabon, A.; Das, S. |
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Title |
Atomic-level understanding for the enhanced generation of hydrogen peroxide by the introduction of an aryl amino group in polymeric carbon nitrides |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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| |
Volume |
11 |
Issue |
22 |
Pages |
14087-14101 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
Heterogeneous catalysts are often & ldquo;black boxes & rdquo; due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level elucidation of the processes taking place in those regions is, thus, mandatory to produce robust and selective heterogeneous catalysts. We have improved the description of the whole reactive scenario for polymeric carbon nitrides (PCN) by combining atomic-level characterizations with magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy, classical reactive molecular dynamics (RMD) simulations, and quantum chemistry (QC) calculations. We disclose the structure & minus;property relationships of an ad hoc modified PCN by inserting an aryl amino group that turned out to be very efficient for the production of H2O2. The main advancement of this work is the development of a difluoromethylene-substituted aryl amino PCN to generate H2O2 at a rate of 2.0 mM & middot;h & minus;1 under the irradiation of household blue LEDs and the identification of possible active catalytic sites with the aid of 15N and 19F MAS solid-state NMR without using any expensive labeling reagent. RMD simulations and QC calculations confirm and further extend the experimental descriptions by revealing the role and locations of the identified functionalities, namely, NH linkers, & minus;NH2 terminal groups, and difluoromethylene units, reactants, and products. <comment>Superscript/Subscript Available</comment |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000758012900020 |
Publication Date |
2021-11-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
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| |
ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.614 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 10.614 |
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| |
Call Number |
UA @ admin @ c:irua:187276 |
Serial |
7534 |
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| Permanent link to this record |
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Author |
Bladt, E.; van Dijk-Moes, R.J.A.; Peters, J.; Montanarella, F.; de Mello Donega, C.; Vanmaekelbergh, D.; Bals, S. |
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Title |
Atomic Structure of Wurtzite CdSe (Core)/CdS (Giant Shell) Nanobullets Related to Epitaxy and Growth |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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| |
Volume |
138 |
Issue |
138 |
Pages |
14288-14293 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Hetero-nanocrystals consisting of a CdSe core and a giant CdS shell have shown remarkable optical properties which are promising for applications in opto-electrical devices. Since these properties sensitively depend on the size and shape, a morphological characterization is of high interest. Here, we present a High Angle Annular Dark Field Scanning Transmission Electron Microscopy (HAADF-STEM) study of CdSe (core) / CdS (giant shell) hetero-nanocrystals. Electron tomography reveals that the nanocrystals have a bullet shape, either ending in a tip or a small dip, and that the CdSe core is positioned closer to the tip (or dip) than to the hexagonal base. Based on a high resolution HAADF-STEM study, we were able to determine all the surface facets. We present a heuristic model for the different growth stages of the CdS crystal around the CdSe core. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000387095000026 |
Publication Date |
2016-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.858 |
Times cited |
28 |
Open Access |
OpenAccess |
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| |
Notes |
S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). D.V. wishes to acknowledge the Dutch Foundation for Fundamental Research on Matter (FOM) in the programme ‘Designing Dirac Carriers in Semiconductor Superstructures’. E.B. gratefully acknowledges financial support by the Flemish Fund for Scientific Research (FWO Vlaanderen).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 13.858 |
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| |
Call Number |
EMAT @ emat @ c:irua:138251 |
Serial |
4325 |
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| Permanent link to this record |
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Author |
Kundu, P.; Turner, S.; Van Aert, S.; Ravishankar, N.; Van Tendeloo, G. |
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Title |
Atomic structure of quantum gold nanowires : quantification of the lattice strain |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
8 |
Issue |
1 |
Pages |
599-606 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Theoretical studies exist to compute the atomic arrangement in gold nanowires and the influence on their electronic behavior with decreasing diameter. Experimental studies, e.g., by transmission electron microscopy, on chemically synthesized ultrafine wires are however lacking owing to the unavailability of suitable protocols for sample preparation and the stability of the wires under electron beam irradiation. In this work, we present an atomic scale structural investigation on quantum single crystalline gold nanowires of 2 nm diameter, chemically prepared on a carbon film grid. Using low dose aberration-corrected high resolution (S)TEM, we observe an inhomogeneous strain distribution in the crystal, largely concentrated at the twin boundaries and the surface along with the presence of facets and surface steps leading to a noncircular cross section of the wires. These structural aspects are critical inputs needed to determine their unique electronic character and their potential as a suitable catalyst material. Furthermore, electron-beam-induced structural changes at the atomic scale, having implications on their mechanical behavior and their suitability as interconnects, are discussed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000330542900061 |
Publication Date |
2013-11-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1936-0851;1936-086X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.942 |
Times cited |
20 |
Open Access |
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Notes |
FWO; Countatoms; Hercules |
Approved |
Most recent IF: 13.942; 2014 IF: 12.881 |
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Call Number |
UA @ lucian @ c:irua:113856 |
Serial |
199 |
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| Permanent link to this record |
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Author |
Batuk, M.; Turner, S.; Abakumov, A.M.; Batuk, D.; Hadermann, J.; Van Tendeloo, G. |
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Title |
Atomic structure of defects in anion-deficient perovskite-based ferrites with a crystallographic shear structure |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
53 |
Issue |
4 |
Pages |
2171-2180 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Crystallographic shear (CS) planes provide a new structure-generation mechanism in the anion-deficient perovskites containing lone-pair cations. Pb2Sr2Bi2Fe6O16, a new n = 6 representative of the AnBnO3n2 homologous series of the perovskite-based ferrites with the CS structure, has been synthesized using the solid-state technique. The structure is built of perovskite blocks with a thickness of four FeO6 octahedra spaced by double columns of FeO5 edge-sharing distorted tetragonal pyramids, forming 1/2[110](101)p CS planes (space group Pnma, a = 5.6690(2) Å, b = 3.9108(1) Å, c = 32.643(1) Å). Pb2Sr2Bi2Fe6O16 features a wealth of microstructural phenomena caused by the flexibility of the CS planes due to the variable ratio and length of the constituting fragments with {101}p and {001}p orientation. This leads to the formation of waves, hairpins, Γ-shaped defects, and inclusions of the hitherto unknown layered anion-deficient perovskites Bi2(Sr,Pb)Fe3O8.5 and Bi3(Sr,Pb)Fe4O11.5. Using a combination of diffraction, imaging, and spectroscopic transmission electron microscopy techniques this complex microstructure was fully characterized, including direct determination of positions, chemical composition, and coordination number of individual atomic species. The complex defect structure makes these perovskites particularly similar to the CS structures in ReO3-type oxides. The flexibility of the CS planes appears to be a specific feature of the Sr-based system, related to the geometric match between the SrO perovskite layers and the {100}p segments of the CS planes. |
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Corporate Author |
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Publisher |
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Place of Publication |
Easton, Pa |
Editor |
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Language |
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Wos |
000332144100039 |
Publication Date |
2014-01-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669;1520-510X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
6 |
Open Access |
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Notes |
Countatoms; FWO |
Approved |
Most recent IF: 4.857; 2014 IF: 4.762 |
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Call Number |
UA @ lucian @ c:irua:113507 |
Serial |
198 |
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| Permanent link to this record |
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Author |
Van Tendeloo, G.; Schryvers, D. |
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Title |
Atomic structure of alloys close to phase transitions |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Nucleation and growth processes in materials |
Abbreviated Journal |
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Volume |
580 |
Issue |
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Pages |
283-292 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000165506200043 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:48377 |
Serial |
197 |
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| Permanent link to this record |
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Author |
Van Tendeloo, G.; Chaillout, C.; Capponi, J.J.; Marezio, M.; Antipov, E.V. |
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Title |
Atomic structure and defect structure of the superconducting HgBa2Can-1CunO2n+2+\delta homologous series |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
223 |
Issue |
3/4 |
Pages |
219-226 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The perfect as well as the defect structure of several members of the superconducting family HgBa2Can-1CunO2n+2+delta have been studied in detail by electron diffraction and high-resolution electron microscopy Identification of the cation configuration is possible, even in the defect regions, with the help of computer simulations. The fine structure of several defects is analyzed in detail, the most common defect being the intergrowth of slabs corresponding to different n values in the title formula. In general, however, the crystals are of a high perfection, particularly for the lower n members. The occurrence of double (HgO)delta layers is seen occasionally, indicating the possible existence of a material with a double mercury layer. Some of these defects are possibly related to recently discovered anomalies at 250 K in these compounds. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NG47600003 |
Publication Date |
2002-10-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.942 |
Times cited |
30 |
Open Access |
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Notes |
|
Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10028 |
Serial |
196 |
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| Permanent link to this record |
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Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
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Title |
Atomic spectroscopy: a review |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
82 |
Issue |
12 |
Pages |
4653-4681 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000278616100001 |
Publication Date |
2010-05-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700;1520-6882; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.32 |
Times cited |
65 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 6.32; 2010 IF: 5.874 |
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Call Number |
UA @ lucian @ c:irua:82675 |
Serial |
195 |
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| Permanent link to this record |
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Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
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Title |
Atomic spectroscopy |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
85 |
Issue |
2 |
Pages |
670-704 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000313668400013 |
Publication Date |
2012-11-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700;1520-6882; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
29 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 6.32; 2013 IF: 5.825 |
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Call Number |
UA @ lucian @ c:irua:104719 |
Serial |
190 |
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| Permanent link to this record |
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Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
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Title |
Atomic spectroscopy |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
80 |
Issue |
12 |
Pages |
4317-4347 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000256763400006 |
Publication Date |
2008-05-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
53 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2008 IF: 5.712 |
|
| |
Call Number |
UA @ lucian @ c:irua:69437 |
Serial |
191 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
|
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
| |
Volume |
78 |
Issue |
12 |
Pages |
3917-3945 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
| |
Language |
|
Wos |
000238252600007 |
Publication Date |
2006-06-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
112 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2006 IF: 5.646 |
|
| |
Call Number |
UA @ lucian @ c:irua:60058 |
Serial |
192 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
|
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
| |
Volume |
76 |
Issue |
12 |
Pages |
3313-3336 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
| |
Language |
|
Wos |
000222011100006 |
Publication Date |
2004-06-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
32 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2004 IF: 5.450 |
|
| |
Call Number |
UA @ lucian @ c:irua:46258 |
Serial |
193 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
|
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
| |
Volume |
74 |
Issue |
12 |
Pages |
2691-2712 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
| |
Language |
|
Wos |
000176253700006 |
Publication Date |
2002-07-26 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.32 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2002 IF: 5.094 |
|
| |
Call Number |
UA @ lucian @ c:irua:40192 |
Serial |
194 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Razzokov, J.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. |
|
| |
Title |
Atomic scale understanding of the permeation of plasma species across native and oxidized membranes |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
| |
Volume |
51 |
Issue |
36 |
Pages |
365203 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Cold atmospheric plasmas (CAPs) have attracted significant interest for their potential benefits in medical applications, including cancer therapy. The therapeutic effects of CAPs are related to reactive oxygen and nitrogen species (ROS and RNS) present in the plasma. The impact of ROS has been extensively studied, but the role of RNS in CAP-treatment remains poorly understood at the molecular level. Here, we investigate the permeation of RNS and ROS across native and oxidized phospholipid bilayers (PLBs) by means of computer simulations. The results reveal significantly lower free energy barriers for RNS (i.e. NO, NO2, N2O4) and O3 compared to hydrophilic ROS, such as OH, HO2 and H2O2. This suggests that the investigated RNS and O3 can permeate more easily through both native and oxidized PLBs in comparison to hydrophilic ROS, indicating their potentially important role in plasma medicine. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000441182400002 |
Publication Date |
2018-08-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.588 |
Times cited |
10 |
Open Access |
OpenAccess |
|
| |
Notes |
M Y gratefully acknowledges financial support from the Research Foundation—Flanders (FWO), grant 1200216N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. RMC thanks FAPESP and CNPq for financial support (grants 2012/50680-5 and 459270/2014-1, respectively). |
Approved |
Most recent IF: 2.588 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:152824 |
Serial |
5005 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Somers, W. |
|
| |
Title |
Atomic scale simulations of the interactions of plasma species on nickel catalyst surfaces |
Type |
Doctoral thesis |
| |
Year |
2015 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
|
|
| |
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
|
|
| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
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| |
Language |
|
Wos |
|
Publication Date |
|
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:127915 |
Serial |
4142 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Yusupov, M. |
|
| |
Title |
Atomic scale simulations for a better insight in plasma medicine |
Type |
Doctoral thesis |
| |
Year |
2014 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
|
|
| |
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:117837 |
Serial |
188 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Yusupov, M.; Yan, D.; Cordeiro, R.M.; Bogaerts, A. |
|
| |
Title |
Atomic scale simulation of H2O2permeation through aquaporin: toward the understanding of plasma cancer treatment |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
| |
Volume |
51 |
Issue |
12 |
Pages |
125401 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H 2 O 2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H 2 O 2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H 2 O 2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H 2 O 2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells. |
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000426378100001 |
Publication Date |
2018-02-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.588 |
Times cited |
7 |
Open Access |
OpenAccess |
|
| |
Notes |
MY gratefully acknowledges financial support from the Research Foundation—Flanders (FWO) via Grant No. 1200216N and a travel grant to George Washington University (GWU). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Super- computer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Work at GWU was supported by the National Science Foundation, grant 1465061. RMC thanks FAPESP and CNPq for finan- cial support (Grant Nos. 2012/50680-5 and 459270/2014-1, respectively). |
Approved |
Most recent IF: 2.588 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:149382 |
Serial |
4811 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
|
| |
Title |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
10306 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. |
|
| |
Address |
PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
English |
Wos |
000367584500001 |
Publication Date |
2015-12-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.124 |
Times cited |
37 |
Open Access |
|
|
| |
Notes |
The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
|
| |
Call Number |
c:irua:129975 |
Serial |
3990 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
N. Gauquelin, D. G. Hawthorn, G. A. Sawatzky, R. X. Liang, D. A. Bonn, W. N. Hardy & G.A. Botton |
|
| |
Title |
Atomic scale real-space mapping of holes in YBa2Cu3O6+δ |
Type |
A1 Journal Article |
| |
Year |
2014 |
Publication |
Nature Communications |
Abbreviated Journal |
|
|
| |
Volume |
5 |
Issue |
|
Pages |
4275 |
|
| |
Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
|
| |
Abstract |
The high-temperature superconductor YBa2Cu3O6+δ consists of two main structural units—a bilayer of CuO2 planes that are central to superconductivity and a CuO2+δ chain layer. Although the functional role of the planes and chains has long been established, most probes integrate over both, which makes it difficult to distinguish the contribution of each. Here we use electron energy loss spectroscopy to directly resolve the plane and chain contributions to the electronic structure in YBa2Cu3O6 and YBa2Cu3O7. We directly probe the charge transfer of holes from the chains to the planes as a function of oxygen content, and show that the change in orbital occupation of Cu is large in the chain layer but modest in CuO2 planes, with holes in the planes doped primarily into the O 2p states. These results provide direct insight into the local electronic structure and charge transfers in this important high-temperature superconductor. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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|
| |
Language |
|
Wos |
000340615100002 |
Publication Date |
2014-07-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
|
|
| |
Impact Factor |
|
Times cited |
22 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
EMAT @ emat @ |
Serial |
4542 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhurkin, E.; Hou, M.; van Swygenhoven, H.; Pauwels, B.; Yandouzi, M.; Schryvers, D.; Van Tendeloo, G.; Lievens, P.; Verschoren, G.; Kuriplach, J.; van Peteghem, S.; Segers, D.; Dauwe, C. |
|
| |
Title |
Atomic scale modeling of supported and assembled nanoparticles |
Type |
P3 Proceeding |
| |
Year |
2001 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
B8.2,1-6 |
|
| |
Keywords |
P3 Proceeding; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
s.l. |
Editor |
|
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| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:48391 |
Serial |
186 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Egoavil, R.; Tan, H.; Verbeeck, J.; Bals, S.; Smith, B.; Kuiper, B.; Rijnders, G.; Koster, G.; Van Tendeloo, G. |
|
| |
Title |
Atomic scale investigation of a PbTiO3/SrRuO3/DyScO3 heterostructure |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
102 |
Issue |
22 |
Pages |
223106-5 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
An epitaxial PbTiO3 thin film grown on self-organized crystalline SrRuO3 nanowires deposited on a DyScO3 substrate with ordered DyO and ScO2 chemical terminations is investigated by transmission electron microscopy. In this PbTiO3/SrRuO3/DyScO3 heterostructure, the SrRuO3 nanowires are assumed to grow on only one type of substrate termination. Here, we report on the structure, morphology, and chemical composition analysis of this heterostructure. Electron energy loss spectroscopy reveals the exact termination sequence in this complex structure. The energy loss near-edge structure of the Ti-L-2,L-3, Sc-L-2,L-3, and O K edges shows intrinsic interfacial electronic reconstruction. Furthermore, PbTiO3 domain walls are observed to start at the end of the nanowires resulting in atomic steps on the film surface. (C) 2013 AIP Publishing LLC. |
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| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000320621600070 |
Publication Date |
2013-06-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
12 |
Open Access |
|
|
| |
Notes |
Ifox; Esteem2; Countatoms; Vortex; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 3.411; 2013 IF: 3.515 |
|
| |
Call Number |
UA @ lucian @ c:irua:109606UA @ admin @ c:irua:109606 |
Serial |
185 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Verbeeck, J.; Schattschneider, P.; Lazar, S.; Stöger-Pollach, M.; Löffler, S.; Steiger-Thirsfeld, A.; Van Tendeloo, G. |
|
| |
Title |
Atomic scale electron vortices for nanoresearch |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
99 |
Issue |
20 |
Pages |
203109-203109,3 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Electron vortex beams were only recently discovered and their potential as a probe for magnetism in materials was shown. Here we demonstrate a method to produce electron vortex beams with a diameter of less than 1.2 Å. This unique way to prepare free electrons to a state resembling atomic orbitals is fascinating from a fundamental physics point of view and opens the road for magnetic mapping with atomic resolution in an electron microscope. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000297786500058 |
Publication Date |
2011-11-17 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
90 |
Open Access |
|
|
| |
Notes |
Hercules |
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
|
| |
Call Number |
UA @ lucian @ c:irua:93625UA @ admin @ c:irua:93625 |
Serial |
184 |
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| Permanent link to this record |
| |
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| |
|
Author |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
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| |
Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
|
| |
Volume |
3 |
Issue |
897 |
Pages |
897 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
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| |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000306099900024 |
Publication Date |
2012-06-12 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.124 |
Times cited |
90 |
Open Access |
|
|
| |
Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
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| |
Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
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| Permanent link to this record |
| |
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| |
|
Author |
Pauwels, B.; Yandouzi, M.; Schryvers, D.; Van Tendeloo, G.; Verschoren, G.; Lievens, P.; Hou, M.; van Swygenhoven, H. |
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| |
Title |
Atomic scale characterization of supported and assembled nanoparticles |
Type |
P3 Proceeding |
| |
Year |
2001 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
B8.3,1-6 |
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| |
Keywords |
P3 Proceeding; Electron microscopy for materials research (EMAT) |
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Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
s.l. |
Editor |
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| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
|
ISBN |
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Additional Links |
UA library record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:48390 |
Serial |
181 |
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| Permanent link to this record |
| |
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| |
|
Author |
Verlackt, C.C.W.; Neyts, E.C.; Bogaerts, A. |
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| |
Title |
Atomic scale behavior of oxygen-based radicals in water |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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| |
Volume |
50 |
Issue |
50 |
Pages |
11LT01 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition,
the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000415252400001 |
Publication Date |
2017-02-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.588 |
Times cited |
11 |
Open Access |
OpenAccess |
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| |
Notes |
The authors thank Peter Bruggeman (University of Minnesota, USA) and Jan Benedikt (Ruhr-Universität Bochum, Germany) for the interesting discussions regarding the existence of O in aqueous solutions. Furthermore, they acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (project number G012413N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.588 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:140845 |
Serial |
4420 |
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| Permanent link to this record |
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Author |
Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. |
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| |
Title |
Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Nuclear Materials |
Abbreviated Journal |
J Nucl Mater |
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| |
Volume |
541 |
Issue |
|
Pages |
152403 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000575165800006 |
Publication Date |
2020-08-06 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.1 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. |
Approved |
Most recent IF: 3.1; 2020 IF: 2.048 |
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| |
Call Number |
EMAT @ emat @c:irua:172464 |
Serial |
6402 |
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| Permanent link to this record |
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Author |
Van Tendeloo, G.; Krekels, T.; Amelinckx, S.; Hervieu, M.; Raveau, B.; Greaves, C. |
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Title |
Atomic resolution of interfaces in ceramic-superconductors |
Type |
P3 Proceeding |
| |
Year |
1995 |
Publication |
|
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
35-38 |
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Keywords |
P3 Proceeding; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Peking University Press |
Place of Publication |
Beijing |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:13318 |
Serial |
180 |
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| Permanent link to this record |
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Author |
Yalcin, A.O.; Fan, Z.; Goris, B.; Li, W.F.; Koster, R.S.; Fang, C.M.; van Blaaderen, A.; Casavola, M.; Tichelaar, F.D.; Bals, S.; Van Tendeloo, G.; Vlugt, T.J.H.; Vanmaekelbergh, D.; Zandbergen, H.W.; van Huis, M.A.; |
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| |
Title |
Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
14 |
Issue |
6 |
Pages |
3661-3667 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Here, we show a novel solidsolidvapor (SSV) growth mechanism whereby epitaxial growth of heterogeneous semiconductor nanowires takes place by evaporation-induced cation exchange. During heating of PbSe-CdSe nanodumbbells inside a transmission electron microscope (TEM), we observed that PbSe nanocrystals grew epitaxially at the expense of CdSe nanodomains driven by evaporation of Cd. Analysis of atomic-resolution TEM observations and detailed atomistic simulations reveals that the growth process is mediated by vacancies. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington |
Editor |
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| |
Language |
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Wos |
000337337100106 |
Publication Date |
2014-05-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.712 |
Times cited |
42 |
Open Access |
OpenAccess |
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| |
Notes |
262348 Esmi; Fwo; 246791 Countatoms; 335078 Colouratom; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 12.712; 2014 IF: 13.592 |
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| |
Call Number |
UA @ lucian @ c:irua:117027 |
Serial |
179 |
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| Permanent link to this record |
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| |
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Author |
Van Aert, S.; Verbeeck, J.; Bals, S.; Erni, R.; van Dyck, D.; Van Tendeloo, G. |
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| |
Title |
Atomic resolution mapping using quantitative high-angle annular dark field scanning transmission electron microscopy |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
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| |
Volume |
15 |
Issue |
S:2 |
Pages |
464-465 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge, Mass. |
Editor |
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Language |
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Wos |
000208119100230 |
Publication Date |
2009-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1431-9276;1435-8115; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.891 |
Times cited |
1 |
Open Access |
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|
| |
Notes |
|
Approved |
Most recent IF: 1.891; 2009 IF: 3.035 |
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| |
Call Number |
UA @ lucian @ c:irua:96555UA @ admin @ c:irua:96555 |
Serial |
178 |
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| Permanent link to this record |
