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Author Panin, R.V.; Khasanova, N.R.; Bougerol, C.; Schnelle, W.; Van Tendeloo, G.; Antipov, E.V.
Title Ordering of Pd2+ and Pd4+ in the mixed-valent palladate KPd2O3 Type A1 Journal article
Year 2010 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 49 Issue 4 Pages 1295-1297
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new potassium palladate KPd2O3 was synthesized by the reaction of KO2 and PdO at elevated oxygen pressure. Its crystal structure was solved from powder X-ray diffraction data in the space group Rm (a = 6.0730(1) Å, c = 18.7770(7) Å, and Z = 6). KPd2O3 represents a new structure type, consisting of an alternating sequence of K+ and Pd2O3− layers with ordered Pd2+ and Pd4+ ions. The presence of palladium ions in di- and tetravalent low-spin states was confirmed by magnetic susceptibility measurements.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000274240700009 Publication Date 2010-01-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 9 Open Access
Notes Iap Iv Approved Most recent IF: 4.857; 2010 IF: 4.326
Call Number UA @ lucian @ c:irua:80990 Serial 2507
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Modeling PECVD growth of nanostructured carbon materials Type A1 Journal article
Year 2009 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us
Volume 13 Issue 3/4 Pages 399-412
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000274202300012 Publication Date 2010-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1093-3611; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:80991 Serial 2138
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Author de Clippel, F.; Harkiolakis, A.; Ke, X.; Vosch, T.; Van Tendeloo, G.; Baron, G.V.; Jacobs, P.A.; Denayer, J.F.M.; Sels, B.F.
Title Molecular sieve properties of mesoporous silica with intraporous nanocarbon Type A1 Journal article
Year 2010 Publication Chemical communications Abbreviated Journal Chem Commun
Volume 46 Issue 6 Pages 928-930
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Biporous carbonsilica materials (CSM) with molecular sieve properties and high sorption capacity were developed by synthesizing nano-sized carbon crystallites in the mesopores of Al-MCM-41.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000274070800024 Publication Date 2009-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-7345;1364-548X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 6.319 Times cited 21 Open Access
Notes Fwo; Iap Approved Most recent IF: 6.319; 2010 IF: 5.787
Call Number UA @ lucian @ c:irua:80994 Serial 2182
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Author Wendelen, W.; Autrique, D.; Bogaerts, A.
Title Space charge limited electron emission from a Cu surface under ultrashort pulsed laser irradiation Type A1 Journal article
Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 96 Issue 5 Pages 1-3
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this theoretical study, the electron emission from a copper surface under ultrashort pulsed laser irradiation is investigated using a one-dimensional particle in cell model. Thermionic emission as well as multiphoton photoelectron emission were taken into account. The emitted electrons create a negative space charge above the target; consequently the generated electric field reduces the electron emission by several orders of magnitude. The simulations indicate that the space charge effect should be considered when investigating electron emission related phenomena in materials under ultrashort pulsed laser irradiation of metals.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000274319500021 Publication Date 2010-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 22 Open Access
Notes Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:80995 Serial 3059
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Author Neyts, E.; Shibuta, Y.; Bogaerts, A.
Title Bond switching regimes in nickel and nickel-carbon nanoclusters Type A1 Journal article
Year 2010 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 488 Issue 4/6 Pages 202-205
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000275751900020 Publication Date 2010-02-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 20 Open Access
Notes Approved Most recent IF: 1.815; 2010 IF: 2.282
Call Number UA @ lucian @ c:irua:80998 Serial 248
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Author Silhanek, A.V.; Milošević, M.V.; Kramer, R.B.G.; Berdiyorov, G.R.; Vondel van de, J.; Luccas, R.F.; Puig, T.; Peeters, F.M.; Moshchalkov, V.V.
Title Formation of stripelike flux patterns obtained by freezing kinematic vortices in a superconducting Pb film Type A1 Journal article
Year 2010 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 104 Issue 1 Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We demonstrate experimentally and theoretically that the dissipative state of superconducting samples with a periodic array of holes at high current densities consists of flux rivers resulting from a short-range attractive interaction between vortices. This dynamically induced vortex-vortex attraction results from the migration of quasiparticles out of the vortex core (kinematic vortices). We have directly visualized the formation of vortex chains by scanning Hall probe microscopy after freezing the dynamic state by a field cooling procedure at a constant bias current. Similar experiments carried out in a sample without holes show no hint of flux river formation. We shed light on this nonequilibrium phenomena modeled by time-dependent Ginzburg-Landau simulations.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000273881900033 Publication Date 2010-01-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 60 Open Access
Notes ; This work was supported by Methusalem funding by the Flemish government, the Flemish Science Foundation (FWO-VI), the Belgian Science Policy, and the ESF NES network. A. V. S., G. R. B., and J. V. d. V. acknowledge support from FWO-VI R. F. L. acknowledges support from I3P CSIC program and MAT2008-01022. ; Approved Most recent IF: 8.462; 2010 IF: 7.622
Call Number UA @ lucian @ c:irua:81009 Serial 1265
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Author Horemans, B.; Van Grieken, R.
Title Speciation and diurnal variation of thoracic, fine thoracic and sub-micrometer airborne particulate matter at naturally ventilated office environments Type A1 Journal article
Year 2010 Publication Atmospheric environment : an international journal Abbreviated Journal
Volume 44 Issue 12 Pages 1497-1505
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Thoracic (PM10), fine thoracic (PM2.5) and sub-micrometer (PM1) airborne particulate matter was sampled during day and night. In total, about 100 indoor and outdoor samples were collected for each fraction at ten different office environments. Energy-dispersive X-ray fluorescence spectrometry and ion chromatography were applied for the quantification of some major and minor elements and ions in the collected aerosols. During daytime, mass concentrations were in the ranges: 1129, 8.124, and 6.618 μg m−3, with averages of 20 ± 1, 15.0 ± 0.9, and 11.0 ± 0.8 μg m−3, respectively. At night, mass concentrations were found to be significantly lower for all fractions. Indoor PM1 concentrations exceeded the corresponding outdoor levels during office hours and were thought to be elevated by office printers. Particles with diameters between 1 and 2.5 μm and 2.5 and 10 μm were mainly associated with soil dust elements and were clearly subjected to distinct periods of settling/resuspension. Indoor NO3 − levels were found to follow specific microclimatic conditions at the office environments, while daytime levels of sub-micrometer Cl− were possibly elevated by the use of Cl-containing cleaning products. Indoor carbon black concentrations were sometimes as high as 22 μg m−3 and were strongly correlated with outdoor traffic conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000276681100003 Publication Date 2010-01-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1352-2310 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:81242 Serial 8569
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Author Piacente, G.; Hai, G.Q.; Peeters, F.M.
Title Continuous structural transitions in quasi-one-dimensional classical Wigner crystals Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 2 Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the structural phase transitions in confined systems of strongly interacting particles. We consider infinite quasi-one-dimensional systems with different pairwise repulsive interactions in the presence of an external confinement following a power law. Within the framework of Landaus theory, we find the necessary conditions to observe continuous transitions and demonstrate that the only allowed continuous transition is between the single- and the double-chain configurations and that it only takes place when the confinement is parabolic. We determine analytically the behavior of the system at the transition point and calculate the critical exponents. Furthermore, we perform Monte Carlo simulations and find a perfect agreement between theory and numerics.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000274002100035 Publication Date 2010-01-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 37 Open Access
Notes ; The authors acknowledge FAPESP and CNPq (Brazil), the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl) (Belgium) for financial support. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81243 Serial 493
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Author Pogosov, W.V.; Zhao, H.J.; Misko, V.R.; Peeters, F.M.
Title Kink-antikink vortex transfer in periodic-plus-random pinning potential : theoretical analysis and numerical experiments Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 2 Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The influence of random pinning on the vortex dynamics in a periodic square potential under an external drive is investigated. Using numerical experiments and theoretical approach, we found several dynamical regimes of vortex motion that are different from the ones for a regular pinning potential. Vortex transfer is controlled by kinks and antikinks, which either pre-exist in the system or appear spontaneously in pairs and then propagate. When kinks and antikinks collide, they annihilate. We provide clear physical interpretations of the observed features.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000274002100087 Publication Date 2010-01-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 10 Open Access
Notes ; This work was supported by the “Odysseus” Program of the Flemish government, FWO-Vl, and IAP. W.V.P. acknowledges support from RFBR (Contract No. 09-02-00248). ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81251 Serial 1761
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Author Zhang, L.; Turner, S.; Brosens, F.; Verbeeck, J.
Title Model-based determination of dielectric function by STEM low-loss EELS Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 3 Pages 035102
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems
Abstract Dielectric properties of materials are crucial in describing the electromagnetic response of materials. As devices are becoming considerably smaller than the optical wavelength, the conventional measuring methods based on optical response are limited by their spatial resolution. Electron energy loss spectroscopy performed in a scanning transmission electron microscope is a good alternative to obtain the dielectric properties with excellent spatial resolution. Due to the overlap of diffraction discs in scanning transmission electron microscopy, it is difficult to apply conventional experimental settings to suppress retardation losses. In this contribution, a relativistic dielectric model for the loss function is presented which is used in a model based optimization scheme to estimate the complex dielectric function of a material. The method is applied to experiments on bulk diamond and SrTiO3 and shows a good agreement with optical reference data when retardation effects are included. Application of this technique to nanoparticles is possible but several theoretical assumptions made in the model of the loss function are violated and interpretation becomes problematic.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000274002300027 Publication Date 2010-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 9 Open Access
Notes Esteem – 026019; Fwo Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81258UA @ admin @ c:irua:81258 Serial 2098
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Author Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A.
Title Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation Type A1 Journal article
Year 2010 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 114 Issue 12 Pages 5652-5660
Keywords A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000275855600044 Publication Date 2010-01-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 2 Open Access
Notes ; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ; Approved Most recent IF: 4.536; 2010 IF: 4.524
Call Number UA @ lucian @ c:irua:81391 Serial 402
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Author Milošević, M.V.; Gillijns, W.; Silhanek, A.V.; Libál, A.; Peeters, F.M.; Moshchalkov, V.V.
Title Guided nucleation of superconductivity on a graded magnetic substrate Type A1 Journal article
Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 96 Issue 3 Pages 032503,1-032503,3
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We demonstrate the controlled spatial nucleation of superconductivity in a thin film deposited on periodic arrays of ferromagnetic dots with gradually increasing diameter. The perpendicular magnetization of the dots induces vortex-antivortex molecules in the sample, with the number of (anti)vortices increasing with magnet size. The resulting gradient of antivortex density between the dots predetermines local nucleation of superconductivity in the sample as a function of the applied external field and temperature. In addition, the compensation between the applied magnetic field and the antivortices results in an unprecedented enhancement of the critical temperature.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000273890500034 Publication Date 2010-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 15 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-NES program. W. G., A. V. S., and A. L. acknowledge individual support from FWO-Vlaanderen. ; Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:81504 Serial 1400
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Author Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title The quasiparticle band structure of zincblende and rocksalt ZnO Type A1 Journal article
Year 2010 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 22 Issue 12 Pages 125505,1-125505,7
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000275496600010 Publication Date 2010-03-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 53 Open Access
Notes Iwt; Fwo; Bof-Nio Approved Most recent IF: 2.649; 2010 IF: 2.332
Call Number UA @ lucian @ c:irua:81531 Serial 2802
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Author Martens, T.; Bogaerts, A.; van Dijk, J.
Title Pulse shape influence on the atmospheric barrier discharge Type A1 Journal article
Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 96 Issue 13 Pages 131503,1-131503,3
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this letter we compare the effect of a radio-frequency sine, a low frequency sine, a rectangular and a pulsed dc voltage profile on the calculated electron production and power consumption in the dielectric barrier discharge. We also demonstrate using calculated potential distribution profiles of high time and space resolution how the pulsed dc discharge generates a secondary discharge pulse by deactivating the power supply.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000276275300019 Publication Date 2010-03-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 35 Open Access
Notes Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:81538 Serial 2738
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Author Margu'i', E.; Queralt, I.; Van Grieken, R.
Title X-ray fluorescence analysis, sample preparation for Type H1 Book chapter
Year 2009 Publication Abbreviated Journal
Volume Issue Pages 1-20 T2 - Sncyclopedia of analytical chemistry / M
Keywords H1 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-0-471-97670-7 Additional Links (up) UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:81641 Serial 8765
Permanent link to this record
 

 
Author Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.
Title Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition Type A3 Journal article
Year 2009 Publication Materials Research Society symposium proceedings Abbreviated Journal
Volume Issue 1203 Pages
Keywords A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data.
Address
Corporate Author Thesis
Publisher Place of Publication Wuhan Editor
Language Wos Publication Date 2010-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1946-4274; ISBN Additional Links (up) UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:81646 Serial 327
Permanent link to this record
 

 
Author Peng, L.; Philippaerts, A.; Ke, X.; van Noyen, J.; de Cleppel, F.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F.
Title Preparation of sulfonated ordered mesoporous carbon and its use for the esterification of fatty acids Type A1 Journal article
Year 2010 Publication Catalysis today Abbreviated Journal Catal Today
Volume 150 Issue 1/2 Pages 140-146
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Mesoporous carbon, which can be replicated from mesoporous silica and whose surface is hydrophobic, can be an ideal catalyst for the esterification of fatty acids. Here we report an easy and low cost way to prepare sulfonic acid group-functionalized mesoporous carbon. A sample of calcined mesoporous silica SBA-15 was added to an aqueous sucrose solution followed by drying and calcination at different temperatures. In contrast to existing procedures, the obtained hybrid Si/C material was then first sulfonated in H2SO4, before the final removal of the silica template in order to stabilize the porous structure towards the liquid phase sulfonation treatment. Thus the silicacarbon composites, instead of the mesoporous carbon, were successfully sulfonated to introduce SO3H groups, while keeping the ordered mesoporous structure intact. The influence of carbonization temperature was investigated, suggesting an optimum temperature of 873 K. The SO3H group-functionalized mesoporous carbon, denoted as CMK-3-873-SO3H, was characterized by means of XRD, N2 physisorption, SEM, FT-IR, elemental analysis and TEM. It followed that a uniform mesoporous carbon was obtained with an average pore size of 3.89 nm, a specific surface of 807 m2/g and a SO3H group loading of 0.39 meq/g of dry material. Compared with other solid acid catalysts, the resulting material shows enhanced activity in the acid-catalyzed esterification of oleic acid with methanol, and can be used repeatedly. The increased catalytic performance is attributed to the hydrophobic surface and larger pore size of the new catalyst. It can effectively accommodate long chain fatty acids and reject formed water, making the active sites easily accessible.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000275566700024 Publication Date 2009-09-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0920-5861; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.636 Times cited 132 Open Access
Notes Approved Most recent IF: 4.636; 2010 IF: 2.993
Call Number UA @ lucian @ c:irua:81739 Serial 2706
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Author Zhao, Q.; Lorenz, H.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Rameshan, C.; Klötzer, B.; Konzett, J.; Penner, S.
Title Catalytic characterization of pure SnO2 and GeO2 in methanol steam reforming Type A1 Journal article
Year 2010 Publication Applied catalysis : A : general Abbreviated Journal Appl Catal A-Gen
Volume 375 Issue 2 Pages 188-195
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Structural changes of a variety of different SnO, SnO2 and GeO2 catalysts upon reduction in hydrogen were correlated with associated catalytic changes in methanol steam reforming. Studied systems include SnO, SnO2 and GeO2 thin film model catalysts prepared by vapour phase deposition and growth on polycrystalline NaCl surfaces and, for comparison, the corresponding pure oxide powder catalysts. Reduction of both the SnO2 thin film and powder at around 673 K in 1 bar hydrogen leads to a substantial reduction of the bulk structure and yields a mixture of SnO2 and metallic β-Sn. On the powder catalyst this transformation is fully reversible upon oxidation in 1 bar O2 at 673 K. Strongly reduced thin films, however, can only be re-transformed to SnO2 if the reduction temperature did not exceed 573 K. For GeO2, the situation is more complex due to its polymorphism. Whereas the tetragonal phase is structurally stable during reduction, oxidation or catalytic reaction, a small part of the hexagonal phase is always transformed into the tetragonal at 673 K independent of the gas phase used. SnO2 is highly active and CO2 selective in methanol steam reforming, but the initial high activity drops considerably upon reduction between 373 and 573 K and almost complete catalyst deactivation is observed after reduction at 673 K, which is associated with the parallel formation of β-Sn. In close correlation to the structural results, the catalytic activity and selectivity can be restored upon an oxidative catalyst regeneration at 673 K. Tetragonal GeO2 exhibits only a small activity and no pronounced selectivity to either CO or CO2, at least after reduction. In its fully oxidized state release of surface/lattice oxygen results in a non-catalytic formation of CO2 by oxidation of CO originating from catalytic dehydrogenation.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000275580600002 Publication Date 2010-01-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-860X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.339 Times cited 20 Open Access
Notes Esteem 026019 Approved Most recent IF: 4.339; 2010 IF: 3.384
Call Number UA @ lucian @ c:irua:81741 Serial 292
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Author Xu, B.; Milošević, M.V.; Peeters, F.M.
Title Calorimetric properties of mesoscopic superconducting disks, rings, and cylinders Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 6 Pages 064501,1-064501,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The thermal signatures of superconductivity in mesoscopic disks, rings and cylinders are calculated within the Ginzburg-Landau theory. In an applied perpendicular magnetic field H the heat capacity of mesoscopic samples shows a strong dependence on the realized vortex state; discontinuities are found at the critical field for different vorticities, as well as at the superconducting-to-normal state transition. The same applies to the intermediate state of type-I superconductors. Even the subtle changes in the fluxoid distribution inside the sample leave clear signatures on heat capacity, which is particularly useful for fully three-dimensional samples whose interior is often inaccessible by magnetometry. The heat-capacity jump ΔC(H) at the critical temperature exhibits quasiperiodic modulations as a function of magnetic field. In mesoscopic superconducting rings, these oscillations provide calorimetric verification of the Little-Parks effect.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000274998100091 Publication Date 2010-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 17 Open Access
Notes ; We are grateful to O. Bourgeois for useful discussions. This work was supported by the Flemish Science Foundation (FWO-VI), the Interuniversity Attraction Poles (IAP) Program-Belgian State-Belgian Science Policy, ESF-JSPS NES program and the ESF-AQDJJ network. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81766 Serial 271
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Author Barbier, M.; Vasilopoulos, P.; Peeters, F.M.
Title Extra Dirac points in the energy spectrum for superlattices on single-layer graphene Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 7 Pages 075438,1-075438,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the emergence of extra Dirac points in the electronic structure of a periodically spaced barrier system, i.e., a superlattice, on single-layer graphene, using a Dirac-type Hamiltonian. Using square barriers allows us to find analytic expressions for the occurrence and location of these new Dirac points in k space and for the renormalization of the electron velocity near them in the low-energy range. In the general case of unequal barrier and well widths the new Dirac points move away from the Fermi level and for given heights of the potential barriers there is a minimum and maximum barrier width outside of which the new Dirac points disappear. The effect of these extra Dirac points on the density of states and on the conductivity is investigated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000274998200133 Publication Date 2010-02-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 211 Open Access
Notes ; This work was supported by IMEC, the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the Brazilian Council for Research (CNPq), and the Canadian NSERC Grant No. OGP0121756. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81767 Serial 1159
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Author Verbeeck, J.; Bals, S.; Lamoen, D.; Luysberg, M.; Huijben, M.; Rijnders, G.; Brinkman, A.; Hilgenkamp, H.; Blank, D.H.A.; Van Tendeloo, G.
Title Electronic reconstruction at n-type SrTiO3/LaAlO3 interfaces Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 8 Pages 085113,1-085113,6
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000275053300040 Publication Date 2010-02-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 25 Open Access
Notes Esteem 026019; Fwo Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:81768UA @ admin @ c:irua:81768 Serial 1005
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Author Khaydarov, R.T.; Beisinbaeva, H.B.; Sabitov, N.M.; Terentev, V.B.; Berdiyorov, G.R.
Title Effect of neutron irradiation on the characteristics of laser-produced plasma Type A1 Journal article
Year 2010 Publication Nuclear fusion Abbreviated Journal Nucl Fusion
Volume 50 Issue 2 Pages 025024,1-025024,5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the mass-spectrometric method we studied the formation of multi-charged plasma ions during the interaction of laser radiation with solid targets irradiated by neutron beams. We found that structural defects, caused by the neutron irradiation, influence not only the efficiency of the process of material evaporation and emission of plasma, but also the ionization and recombination processes taking place at the initial stage of plasma formation and expansion. We also show the effect of the dose of neutron irradiation on the threshold of plasma formation from the surface of the target.
Address
Corporate Author Thesis
Publisher Place of Publication Vienna Editor
Language Wos 000275322200029 Publication Date 2010-01-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0029-5515;1741-4326; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.307 Times cited 3 Open Access
Notes ; This work was supported by MINVIZ Uzbekistan and by IAEA (No 13738). G. R. B acknowledges support from FWO-Vlaanderen. ; Approved Most recent IF: 3.307; 2010 IF: 3.303
Call Number UA @ lucian @ c:irua:81769 Serial 825
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Author Turner, S.; Tavernier, S.M.F.; Huyberechts, G.; Bals, S.; Batenburg, K.J.; Van Tendeloo, G.
Title Assisted spray pyrolysis production and characterisation of ZnO nanoparticles with narrow size distribution Type A1 Journal article
Year 2010 Publication Journal of nanoparticle research Abbreviated Journal J Nanopart Res
Volume 12 Issue 2 Pages 615-622
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Abstract Nano-sized ZnO particles with a narrow size distribution and high crystallinity were prepared from aqueous solutions with high concentrations of Zn2+ containing salts and citric acid in a conventional spray pyrolysis setup. Structure, morphology and size of the produced material were compared to ZnO material produced by simple spray pyrolysis of zinc nitrates in the same experimental setup. Using transmission electron microscopy and electron tomography it has been shown that citric acid-assisted spray pyrolysed material is made up of micron sized secondary particles comprising a shell of lightly agglomerated, monocrystalline primary ZnO nanoparticles with sizes in the 2030 nm range, separable by a simple ultrasonic treatment step.
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos 000275318700025 Publication Date 2009-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1388-0764;1572-896X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.02 Times cited 27 Open Access
Notes Esteem 026019 Approved Most recent IF: 2.02; 2010 IF: 3.253
Call Number UA @ lucian @ c:irua:81771 Serial 156
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Author Malo, S.; Lepoittevin, C.; Pérez, O.; Hébert, S.; Van Tendeloo, G.; Hervieu, M.
Title Incommensurate crystallographic shear structures and magnetic properties of the cation deficient perovskite (Sr0.61Pb0.18)(Fe0.75Mn0.25)O2.29 Type A1 Journal article
Year 2010 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 22 Issue 5 Pages 1788-1797
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The origin of the incommensurability in the crystallographic shear (CS) structure of the ferri-Manganite (Sr0.61Pb0.18)(Fe0.75Mn0.25)O2.29, related to the cation deficient perovskite, has been determined by careful analysis of the boundaries between the two variants constituting the phasoid. High Resolution Electron Microscopy/HAADF-STEM images allow the structural mechanisms to be understood through the presence of structural units common to both phases, responsible of the incommensurate character observed in the electron diffraction patterns. The structural analysis allows for identifying different types of CS phases in the Pb−Sr−Fe(Mn)−O diagram and shows that the stabilization of the six-sided tunnels requires a higher A/B cationic ratio. A description of these phases is proposed through simple structural building units (SBU), based on chains of octahedra bordered by two pyramids. The (Sr0.61Pb0.18)(Fe0.75Mn0.25)O2.29 CS compound exhibits a strong antiferromagnetic and insulating behavior, similar to the Fe-2201 and terrace ferrites but differs by the presence of a hysteresis, with a small coercive field.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000274929000025 Publication Date 2010-01-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 6 Open Access
Notes Esteem 026019 Approved Most recent IF: 9.466; 2010 IF: 6.400
Call Number UA @ lucian @ c:irua:81800 Serial 1593
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Author Lorenz, H.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Klötzer, B.; Rameshan, C.; Pfaller, K.; Penner, S.
Title Pd-In2O3 interaction due to reduction in hydrogen: consequences for methanol steam reforming Type A1 Journal article
Year 2010 Publication Applied catalysis : A : general Abbreviated Journal Appl Catal A-Gen
Volume 374 Issue 1/2 Pages 180-188
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Two different Pd/In2O3 samples including a thin film model catalyst with well-defined Pd particles grown on NaCl(0 0 1) supports and a powder catalyst prepared by an impregnation technique are examined by electron microscopy, X-ray diffraction and catalytic measurements in methanol steam reforming in order to correlate the formation of different oxide-supported bimetallic PdIn phases with catalytic activity and selectivity. A PdIn shell around the Pd particles is observed on the thin film catalyst after embedding the Pd particles in In2O3 at 300 K, likely because alloying to PdIn and oxidation to In2O3 are competing processes. Increased PdIn bimetallic formation is observed up to 573 K reduction temperature until at 623 K the film stability limit in hydrogen is reached. Oxidative treatments at 573 K lead to decomposition of PdIn and to the formation of an In2O3 shell covering the Pd particles, which irreversibly changes the activity and selectivity pattern to clean In2O3. PdIn and Pd2In3 phases are obtained on the powder catalyst after reduction at 573 K and 673 K, respectively. Only CO2-selective methanol steam reforming is observed in the reduction temperature range between 473 K and 573 K. After reduction at 673 K encapsulation of the bimetallic particles by crystalline In2O3 suppresses CO2 formation and only activity and selectivity of clean In2O3 are measured.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000274869900023 Publication Date 2009-12-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-860X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.339 Times cited 55 Open Access
Notes Esteem 026019 Approved Most recent IF: 4.339; 2010 IF: 3.384
Call Number UA @ lucian @ c:irua:81801 Serial 3553
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Author Margueritat, J.; Gonzalo, J.; Afonso, C.N.; Hörmann, U.; Van Tendeloo, G.; Mlayah, A.; Murray, D.B.; Saviot, L.; Zhou, Y.; Hong, M.H.; Luk'yanchuk, B.S.
Title Surface enhanced Raman scattering of silver sensitized cobalt nanoparticles in metaldielectric nanocomposites Type A1 Journal article
Year 2008 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 19 Issue 37 Pages 375701,1-375701,4
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We report the preparation of a new type of nanocomposite containing cobalt and silver nanoparticles organized in parallel layers with a well controlled separation. This arrangement allows the observation of an enhanced low-frequency Raman signal at the vibration frequency of cobalt nanoparticles excited through the surface plasmons of silver nanoparticles. Numerical simulations of the electric field confirm the emergence of hot spots when the separation between silver and cobalt nanoparticles is small enough.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000258385600018 Publication Date 2008-08-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0957-4484;1361-6528; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 11 Open Access
Notes Approved Most recent IF: 3.44; 2008 IF: 3.446
Call Number UA @ lucian @ c:irua:81873 Serial 3396
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Author Van Grieken, R.; Potgieter-Vermaak, S.; Darchuk, L.; Worobiec, A.
Title X ray fluorescence in member states: Belgium: integration of analysis techniques of different scales using X ray induced and electron induced X ray spectrometry for applications in preventive conservation and environmental monitoring Type A3 Journal article
Year 2009 Publication XRF newsletter Abbreviated Journal
Volume Issue 18 Pages 9-13
Keywords A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links (up) UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:81898 Serial 8766
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Author Darchuk, L.; Tsybrii, Z.; Worobiec, A.; Vázquez, C.; Palacios, O.M.; Stefaniak, E.A.; Gatto Rotondo, G.; Sizov, F.; Van Grieken, R.
Title Argentinean prehistoric pigments' study by combined SEM/EDX and molecular spectroscopy Type A1 Journal article
Year 2010 Publication Spectrochimica acta: part A: molecular and biomolecular spectroscopy Abbreviated Journal
Volume 75 Issue 5 Pages 1398-1402
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Composition of the prehistoric pigments (from Carriqueo rock shelter, Rio Negro province, Argentina) has been analysed by means of molecular spectroscopy (Fourier transform infrared (FTIR) and micro-Raman) and scanning electron microscopy (SEM) coupled to an energy-dispersive X-ray spectrometer (EDS). Red and yellow pigments were recognized as red and yellow ochre. The matrix of the pigments is composed of one or more substances. According to the matrix composition yellow and red pigments were also divided into two groupsi.e. those containing kaolinite or sulphates. Green pigment was detected as green earth, made up of celadonite as a chromophore.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000277231700004 Publication Date 2010-02-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-1425 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:81939 Serial 7493
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Author Nikolaev, A.V.; Verberck, B.; Ionova, G.V.
Title Molecular interaction energies and optimal configuration of a cubane dimer Type A1 Journal article
Year 2010 Publication International journal of quantum chemistry Abbreviated Journal Int J Quantum Chem
Volume 110 Issue 5 Pages 1063-1069
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000274720000011 Publication Date 2009-04-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-7608;1097-461X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.92 Times cited 1 Open Access
Notes ; ; Approved Most recent IF: 2.92; 2010 IF: 1.302
Call Number UA @ lucian @ c:irua:81944 Serial 2179
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Author Cao, S.; Nishida, M.; Somsen, C.; Eggeler, G.; Schryvers, D.
Title 3D FIB/SEM study of Ni4Ti3 precipitates in Ni-Ti alloys with different thermal-mechanical histories Type P1 Proceeding
Year 2009 Publication Abbreviated Journal
Volume Issue Pages 02004,1-02004,6
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT)
Abstract The three-dimensional size, morphology and distribution of Ni4Ti3 precipitates growing in binary Ni-rich Ni-Ti alloys have been investigated via a slice view procedure in a Dual-Beam FIB/SEM system, in order to better stress-free Ni50.8Ti49.2 alloy with all four variants of precipitates and a compressed Ni51Ti49 alloy with aligned precipitates in one family were studied. The Ni4Ti3 precipitates reach a volume fraction of 9.6% in the reconstructed region of the stress-free alloy and 4.3% in the compressed one. In both cases, the mean volume, specific surface area, sphericity and aspect ratio of the precipitates are calculated and the Pair Distribution Functions of the precipitates are obtained. It is shown that most precipitates in the stress-free sample grow larger and have a more lenticular shape, while those in the compressed sample are more cylindrical. Deviations from these ideal shapes reveal internal steps in the stress-free sample and lamellae formation in the compressed one.
Address
Corporate Author Thesis
Publisher Edp Place of Publication Coutaboeuf Editor
Language Wos 000274582300008 Publication Date 2009-08-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:81950 c:irua:81950 Serial 14
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