“Classical two-dimensional atoms”. Peeters FM, Schweigert VA, Bedanov VM, Physica: B : condensed matter 710, 237 (1995). http://doi.org/10.1016/0921-4526(95)00038-B
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.319
Times cited: 31
DOI: 10.1016/0921-4526(95)00038-B
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“Electron and hole localization in coupled InP/InGaP self-assembled quantum dots”. Tadić, M, Peeters FM, Partoens B, Janssens KL, Physica. E: Low-dimensional systems and nanostructures 13, 237 (2002). http://doi.org/10.1016/S1386-9477(01)00528-8
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 5
DOI: 10.1016/S1386-9477(01)00528-8
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“On the nature of ferromagnetism in dilute magnetic semiconductors : GaAs:Mn and GaP:Mn”. Ivanov VA, Krstajic PM, Peeters FM, Fleurov V, Kikoin K, Journal of magnetism and magnetic materials
T2 –, 2nd Moscow International Symposium on Magnetism (MISM 2001), JUN 20-24, 2001, MOSCOW STATE UNIV, MOSCOW, RUSSIA 258, 237 (2003). http://doi.org/10.1016/S0304-8853(02)01023-5
Abstract: On the basis of a simplified Hamiltonian for transition metal impurities in diluted magnetic semiconductors (DMS), the nature of ferromagnetism in p-type III-V DMS are investigated. Ferromagnetism is governed by the Anderson-Hubbard parameter for 3d electrons of Mn2+ and their strong hybridization with the hole carriers in the semiconducting medium. The origin of ferromagnetism in these materials has similarity with the Zener mechanism. From the energetically preferable parallel orientation of Mn spins the Curie temperature is calculated for GaAs:Mn. (C) 2002 Published by Elsevier Science B.V.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.63
Times cited: 10
DOI: 10.1016/S0304-8853(02)01023-5
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“Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review”. Pietanza LD, Guaitella O, Aquilanti V, Armenise I, Bogaerts A, Capitelli M, Colonna G, Guerra V, Engeln R, Kustova E, Lombardi A, Palazzetti F, Silva T, European Physical Journal D 75, 237 (2021). http://doi.org/10.1140/epjd/s10053-021-00226-0
Abstract: Numerous applications have required the study of CO2 plasmas since the 1960s, from CO2 lasers to spacecraft heat shields. However, in recent years, intense research activities on the subject have restarted because of environmental problems associated with CO2 emissions. The present review provides a synthesis of the current state of knowledge on the physical chemistry of cold CO2 plasmas. In particular, the different modeling approaches implemented to address specific aspects of CO2 plasmas are presented. Throughout the paper, the importance of conducting joint experimental, theoretical and modeling studies to elucidate the complex couplings at play in CO2 plasmas is emphasized. Therefore, the experimental data that are likely to bring relevant constraints to the different modeling approaches are first reviewed. Second, the calculation of some key elementary processes obtained with semi-empirical, classical and quantum methods is presented. In order to describe the electron kinetics, the latest coherent sets of cross section satisfying the constraints of “electron swarm” analyses are introduced, and the need for self-consistent calculations for determining accurate electron energy distribution function (EEDF) is evidenced. The main findings of the latest zero-dimensional (0D) global models about the complex chemistry of CO2 and its dissociation products in different plasma discharges are then given, and full state-to-state (STS) models of only the vibrational-dissociation kinetics developed for studies of spacecraft shields are described. Finally, two important points for all applications using CO2 containing plasma are discussed: the role of surfaces in contact with the plasma, and the need for 2D/3D models to capture the main features of complex reactor geometries including effects induced by fluid dynamics on the plasma properties. In addition to bringing together the latest advances in the description of CO2 non-equilibrium plasmas, the results presented here also highlight the fundamental data that are still missing and the possible routes that still need to be investigated.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 1.288
DOI: 10.1140/epjd/s10053-021-00226-0
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“Electrically controlled water permeation through graphene oxide membranes”. Zhou K-G, Vasu KS, Cherian CT, Neek-Amal M, Zhang JC, Ghorbanfekr-Kalashami H, Huang K, Marshall OP, Kravets VG, Abraham J, Su Y, Grigorenko AN, Pratt A, Geim AK, Peeters FM, Novoselov KS, Nair RR, Nature 559, 236 (2018). http://doi.org/10.1038/S41586-018-0292-Y
Abstract: Controlled transport of water molecules through membranes and capillaries is important in areas as diverse as water purification and healthcare technologies(1-7). Previous attempts to control water permeation through membranes (mainly polymeric ones) have concentrated on modulating the structure of the membrane and the physicochemical properties of its surface by varying the pH, temperature or ionic strength(3,8). Electrical control over water transport is an attractive alternative; however, theory and simulations(9-14) have often yielded conflicting results, from freezing of water molecules to melting of ice(14-16) under an applied electric field. Here we report electrically controlled water permeation through micrometre-thick graphene oxide membranes(17-21). Such membranes have previously been shown to exhibit ultrafast permeation of water(17,22) and molecular sieving properties(18,21), with the potential for industrial-scale production. To achieve electrical control over water permeation, we create conductive filaments in the graphene oxide membranes via controllable electrical breakdown. The electric field that concentrates around these current-carrying filaments ionizes water molecules inside graphene capillaries within the graphene oxide membranes, which impedes water transport. We thus demonstrate precise control of water permeation, from ultrafast permeation to complete blocking. Our work opens up an avenue for developing smart membrane technologies for artificial biological systems, tissue engineering and filtration.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 40.137
Times cited: 216
DOI: 10.1038/S41586-018-0292-Y
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“Determination of methanesulfonic acid and non-sea-salt sulfate in single marine aerosol particles”. Kolaitis LN, Bruynseels FJ, Van Grieken RE, Andreae MO, Environmental science and technology 23, 236 (1989). http://doi.org/10.1021/ES00179A018
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1021/ES00179A018
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“The classical electron gas in artificial structures”. Peeters FM, Partoens B, Kong M, , 235 (2004)
Keywords: P3 Proceeding; Condensed Matter Theory (CMT)
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“On the nature of ferromagnetism in diluted magnetic semiconductors : GaAs:Mn”. Krstajic PM, Ivanov VA, Peeters FM, Fleurov V, Kikoin K, Europhysics letters 61, 235 (2003). http://doi.org/10.1209/epl/i2003-00224-x
Abstract: An energy level diagram is constructed on the basis of a microscopic Hamiltonian proposed for a description of interacting manganese impurities in diluted magnetic semiconductors (DMS). It is shown that ferromagnetism in p-type III-V DMS is governed by the strong hybridization of Mn2+-electrons with the mobile holes and localized states near the top of the valence band. The Curie temperature estimated from the proposed kinematic exchange agrees with the experiments on GaAs:Mn. The model is also applicable to the GaP:Mn system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.957
Times cited: 38
DOI: 10.1209/epl/i2003-00224-x
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“The remote plasmon polaron”. Kato H, Peeters FM, Ulloa SE, Europhysics letters 45, 235 (1999). http://doi.org/10.1209/epl/i1999-00152-9
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.957
Times cited: 6
DOI: 10.1209/epl/i1999-00152-9
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“Unveiling the composition of sulphur sensitization specks by their interactions with TAI”. Charlier E, van Doorselaer M, Gijbels R, de Keyzer R, Geuens I, Journal Of Imaging Science And Technology 44, 235 (2000)
Abstract: A two-step process for the formation of sensitivity centers different from earlier described two-step processes was found for sulfur sensitized emulsions. After deposition of sulfur in the first step, it was found that the second step does not consist of rearrangement of sulfur over the surface, but of the supply of silver interstitial ions towards the deposited sulfur clusters. The two processes could be separated by adsorbing and desorbing TAI (4-hydroxy-1, 3,3a, 7-tetraazaindene) at/from the silver halide surface. When 1.5 mmol TAI/mol Ag is added before the sulfur reaction, the silver interstitials are immobilized but sulfur still can be deposited at the same level. By lowering the pH to 2.50 after this sulfur reaction, TAI is desorbed from the surface and the released interstitials then cause a restoration of the properties of a sulfur system without TAI. These effects could be demonstrated via diffuse reflectance spectroscopy (DRS), sensitometry and dielectric loss measurements. We could also confirm the isolation of silver sulfide clusters by TAI from other chemicals in the solution, by adsorption of TAI on the clusters.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 0.348
Times cited: 16
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Ramakers M (2019) Using a gliding arc plasmatron for CO2 conversion : the future in industry? 235 p
Keywords: Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Ab initio computation of the mean inner Coulomb potential of technological important semiconductors”. Schowalter M, Rosenauer A, Lamoen D, Kruse P, Gerthsen D, 1007, 233 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
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“Structure and formation mechanism of rolled-in oxide areas on aluminum lithographic printing sheets”. Tzedaki G, M, Turner S, Godet S, De Graeve I, Kernig B, Hasenclever J, Terryn H, Scripta materialia 68, 233 (2013). http://doi.org/10.1016/j.scriptamat.2012.10.021
Abstract: The subsurface area introduced during rolling on the 1100 aluminum alloy series alters its surface properties, which makes it more susceptible to corrosion. A combination of different transmission electron microscopy techniques is employed to observe the orientation of small grain structures and the distribution elements in the subsurface layer. This approach provided valuable insight into the formation mechanism of the layer and the phenomena taking place during rolling.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.747
Times cited: 6
DOI: 10.1016/j.scriptamat.2012.10.021
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“Inductively coupled plasma-mass spectrometry: insights through computer modeling”. Bogaerts A, Aghaei M, Journal of analytical atomic spectrometry 32, 233 (2017). http://doi.org/10.1039/C6JA00408C
Abstract: In this tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 14
DOI: 10.1039/C6JA00408C
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“Experimental study of the energy band structure of Sc1-xErxAs layers in pulsed magnetic fields”. Bogaerts R, van Esch A, van Bockstal L, Herlach F, Peeters FM, DeRosa F, Palmstrøm CJ, Allen SJ, Physica: B : condensed matter 184, 232 (1993). http://doi.org/10.1016/0921-4526(93)90356-B
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.319
Times cited: 9
DOI: 10.1016/0921-4526(93)90356-B
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“Towards Reproducible and Transparent Science of (Big) Electron Microscopy Data Using Version Control”. Nord M, Verbeeck J, Microscopy and microanalysis
T2 –, Microscopy &, Microanalysis 2019, 4-8 August, 2019, Portland, Oregon 25, 232 (2019). http://doi.org/10.1017/S1431927619001892
Keywords: P1 Proceeding; Electron microscopy for materials research (EMAT)
Impact Factor: 1.891
DOI: 10.1017/S1431927619001892
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“Microstructure of α-axis oriented YBCO films on SrTiO3 substrates using a new template layer La4BaCu5O13”. Prouteau C, Verbist K, Hamet JF, Mercey B, Hervieu M, Raveau B, Van Tendeloo G, Physica: C : superconductivity 288, 231 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.404
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“Nanohardness and structure of nitrogen implanted SixAly coatings post-implanted with oxygen”. Jacobs M, Bodart F, Terwagne G, Schryvers D, Poulet A, Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms 147, 231 (1999). http://doi.org/10.1016/S0168-583X(98)00535-7
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.109
Times cited: 3
DOI: 10.1016/S0168-583X(98)00535-7
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“Nucleation of superconductivity in mesoscopic star-shaped superconductors”. Dikin DA, Chandrasekhar V, Misko VR, Fomin VM, Devreese JT, European Physical Journal B 34, 231 (2003). http://doi.org/10.1140/epjb/e2003-00216-2
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.461
Times cited: 5
DOI: 10.1140/epjb/e2003-00216-2
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“A new cuprate with mercury bilayers : the “2222&rdquo, oxide Hg2-xMxBa2Pr2Cu2O10-\delta (M= Cu,Pr)”. Huve M, Martin C, Maignan A, Michel C, Van Tendeloo G, Hervieu M, Raveau B, Journal of solid state chemistry 114, 230 (1995). http://doi.org/10.1006/jssc.1995.1033
Abstract: A ''2222'' cuprate with mercury bilayers (Hg1.5Cu0.2Pr0.3)Ba2Pr2Cu2O10-delta, has been synthesized for the first time. It crystallizes in the P4/nmm space group with a = 3.9072(1) Angstrom and c = 17.219(1) Angstrom. The powder XRD and HREM studies of this new cuprate show that its structure consists of an intergrowth of double pyramidal (oxygen-deficient perovskite) copper layers, with double fluorite-type layers and distorted triple rock salt layers (mercury bilayers). The structure of this phase can be deduced from that of the ''2212'' mercury cuprate (Hg1.5Cu0.2Pr0.3)Ba2PrCu2O8-delta by the introduction of one additional [PrO2]infinity fluorite layer. The regular stacking of the metallic layer and the uniform cationic distribution in the mercury bilayers are remarkable features of this cuprate. The stabilization of the mercury bilayers by praseodymium and the absence of superconductivity are discussed. (C) 1995 Academic Press, Inc.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.133
Times cited: 6
DOI: 10.1006/jssc.1995.1033
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“Origin of voltage decay in high-capacity layered oxide electrodes”. Sathiya M, Abakumov AM, Foix D, Rousse G, Ramesha K, Saubanère M, Doublet M , Vezin H, Laisa CP, Prakash AS, Gonbeau D, Van Tendeloo G, Tarascon JM, Nature materials 14, 230 (2015). http://doi.org/10.1038/nmat4137
Abstract: Although Li-rich layered oxides (Li1+xNiyCozMn1−x−y−zO2 > 250 mAh g−1) are attractive electrode materials providing energy densities more than 15% higher than todays commercial Li-ion cells, they suffer from voltage decay on cycling. To elucidate the origin of this phenomenon, we employ chemical substitution in structurally related Li2RuO3 compounds. Li-rich layered Li2Ru1−yTiyO3 phases with capacities of ~240 mAh g−1 exhibit the characteristic voltage decay on cycling. A combination of transmission electron microscopy and X-ray photoelectron spectroscopy studies reveals that the migration of cations between metal layers and Li layers is an intrinsic feature of the chargedischarge process that increases the trapping of metal ions in interstitial tetrahedral sites. A correlation between these trapped ions and the voltage decay is established by expanding the study to both Li2Ru1−ySnyO3 and Li2RuO3; the slowest decay occurs for the cations with the largest ionic radii. This effect is robust, and the finding provides insights into new chemistry to be explored for developing high-capacity layered electrodes that evade voltage decay.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 39.737
Times cited: 395
DOI: 10.1038/nmat4137
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“2D semiconductors at the Leuven pulsed field facility”. Bogaerts R, de Keyser A, van Bockstal L, van der Burgt M, van Esch A, Provoost R, Silverans R, Herlach F, Swinnen B, van de Stadt AFW, Koenraad PM, Wolter JH, Karavolas VC, Peeters FM, van de Graaf W, Borghs G, Physicalia magazine 19, 229 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“On the asymmetric next-nearest-neighbor ising model of oxygen ordering in YBa2Cu3Oz”. de Fontaine D, Asta M, Ceder G, McCormack R, Van Tendeloo G, Europhysics letters 19, 229 (1992). http://doi.org/10.1209/0295-5075/19/3/013
Abstract: Basic results concerning oxygen ordering in the superconducting compound YBa2Cu3Oz are briefly summarized. It is shown that, at equilibrium, only infinite-chain structures can be stabilized and those models based on hypothetical (and actually nonphysical) screened Coulomb interactions cannot produce stable ground states. It is suggested that diffraction data (neutrons, X-rays, electrons) from oxygen-lean samples are indicative of metastable displacive transformations, and are not directly related to oxygen ordering.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.095
Times cited: 33
DOI: 10.1209/0295-5075/19/3/013
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“The structure and manipulation of vortex states in a superconducting square with 2 ×, 2 blind holes”. Berdiyorov GR, Milošević, MV, Peeters FM, Journal of low temperature physics 139, 229 (2005). http://doi.org/10.1007/s10909-005-3926-z
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.3
Times cited: 4
DOI: 10.1007/s10909-005-3926-z
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“Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study”. Grubova IY, Surmeneva MA, Huygh S, Surmenev RA, Neyts EC, Computational materials science 159, 228 (2019). http://doi.org/10.1016/J.COMMATSCI.2018.12.026
Abstract: In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.292
Times cited: 1
DOI: 10.1016/J.COMMATSCI.2018.12.026
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“Optimized energy dispersive X-ray fluorescence analysis of atmospheric aerosols collected at pristine and perturbed Amazon Basin sites”. Arana A, Loureiro AL, Barbosa HMJ, Van Grieken R, Artaxo P, X-ray spectrometry 43, 228 (2014). http://doi.org/10.1002/XRS.2544
Abstract: Elemental composition of aerosols is important to source apportionment studies and to understand atmospheric processes that influence aerosol composition. Energy dispersive X-ray fluorescence spectroscopy was applied for measuring the elemental composition of Amazonian atmospheric aerosols. The instrument used was a spectrometer Epsilon 5, PANalytical B. V., with tridimensional geometry that reduces the background signal with a polarized X-ray detection. The measurement conditions were optimized for low-Z elements, e. g. Mg, Al, Si, that are present at very low concentrations in the Amazon. From Na to K, our detection limits are about 50% to 75% lower than previously published results for similar instrument. Calibration was performed using Micromatter standards, except for P whose standard was produced by nebulization of an aqueous solution of KH2PO4 at our laboratory. The multi-element reference material National Institute of Standards and Technology-2783 (air particulate filter) was used for evaluating the accuracy of the calibration procedure of the 22 elements in our standard analysis routine, and the uncertainty associated with calibration procedures was evaluated. The overall performance of the instrument and validation of our measurements were assessed by comparison with results obtained from parallel analysis using particle-induced X-ray emission and another Epsilon 5 spectrometer. The elemental composition in 660 samples collected at a pristine site in the Amazon Basin and of 1416 samples collected at a site perturbed by land use change was determined. Our measurements show trace elements associated with biogenic aerosols, soil dust, biomass burning, and sea-salt, even for the very low concentrations as observed in Amazonia. Copyright (C) 2014 John Wiley & Sons, Ltd.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1002/XRS.2544
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“Nanoscale mapping by electron energy-loss spectroscopy reveals evolution of organic solar cell contact selectivity”. Guerrero A, Pfannmöller M, Kovalenko A, Ripolles TS, Heidari H, Bals S, Kaufmann L-D, Bisquert J, Garcia-Belmonte G, Organic electronics: physics, materials, applications 16, 227 (2015). http://doi.org/10.1016/j.orgel.2014.11.007
Abstract: Organic photovoltaic (OPV) devices are on the verge of commercialization being long-term stability a key challenge. Morphology evolution during lifetime has been suggested to be one of the main pathways accounting for performance degradation. There is however a lack of certainty on how specifically the morphology evolution relates to individual electrical parameters on operating devices. In this work a case study is created based on a thermodynamically unstable organic active layer which is monitored over a period of one year under non-accelerated degradation conditions. The morphology evolution is revealed by compositional analysis of ultrathin cross-sections using nanoscale imaging in scanning transmission electron microscopy (STEM) coupled with electron energy-loss spectroscopy (EELS). Additionally, devices are electrically monitored in real-time using the non-destructive electrical techniques capacitance-voltage (C-V) and Impedance Spectroscopy (IS). By comparison of imaging and electrical techniques the relationship between nanoscale morphology and individual electrical parameters of device operation can be conclusively discerned. It is ultimately observed how the change in the cathode contact properties occurring after the migration of fullerene molecules explains the improvement in the overall device performance. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.399
Times cited: 24
DOI: 10.1016/j.orgel.2014.11.007
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“Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Acta crystallographica: section A: foundations of crystallography 65, 227 (2009). http://doi.org/10.1107/S0108767309004966
Abstract: We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.725
Times cited: 23
DOI: 10.1107/S0108767309004966
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“Aerosols in Santiago de Chile : a study using receptor modeling with X-ray fluorescence and single particle analysis”. Rojas CM, Artaxo P, Van Grieken R, Atmospheric environment: part B : urban atmosphere 24, 227 (1990). http://doi.org/10.1016/0957-1272(90)90028-S
Abstract: Between 15 January and 26 February 1987, 51 fine and coarse mode aerosol samples were collected at the Universidad de Santiago de Chile Planetarium using a dichotomous sampler. The samples were analyzed by X-ray fluorescence for up to 17 elements (Mg, Al, Si, P, S, K, Ca, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn, Br and Pb). Aerosol particles were individually studied by Electron Probe Microanalysis (EPMA) and Laser Microprobe Mass Analysis (LAMMA). The data set consisting of aerosol elemental concentrations and meteorological variables was subjected to Principal Factor Analysis (PFA), allowing the identification of six fine mode particle source classes (soil, industrial, sulfate particles, traffic, residual oil, wood-burnings), and five coarse mode particle source classes (soil, industrial, traffic, residual oil, sulfate particles). Both PFA solutions explained about 81 and 90% of the total variance in the data set, respectively. The regression of elemental mass concentrations on the Absolute Principal Factor Scores allowed the estimation of the contribution of the different source classes to the Santiago aerosol. Within the fine fraction, secondary SO42− particles were responsible for about 49% of the fine mode aerosol mass concentration, while 26, 13, 6.4 and 5.6% were attributed to wood-burning/car exhausts, residual oil combustion, soil dust/metallurgical, and soil dust/wood-burning releases, respectively. The coarse fraction source apportionment was mainly dominated by soil dust, accounting for 74% of the coarse mode aerosol mass concentration. A composite of soil dust and industrial release accounted for 13%; a composite of secondary sulfates contributed with 9%; a composite of soil dust and automotive emissions, and secondary sulfates were responsible for 4 and 0.03% of the coarse aerosol mass concentration, respectively. EPMA results are in satisfactory agreement with those from the bulk analysis and allowed the identification of eight particle types in both fine and coarse mode aerosols, pertaining to different source classes, namely soil, seaspray, secondary SO42−, metallurgical emissions and biomass burning release. EPMA also evidenced that one of the most abundant particle types corresponded to marine aerosol, having an average diameter of 0.7 μm for the fine mode and 2.2 μm for the coarse mode aerosol. LAMMA results indicate that, in fact, seaspray has been transported into the city of Santiago de Chile airshed, suffering several transformations and a sulfur enrichment. This analytical technique also provided evidence of the abundance of carbon-rich particles, which were not detected by either the bulk X-ray analysis or EPMA; they are probably due to fossil-fuel combustion releases.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/0957-1272(90)90028-S
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Mychinko M (2024) Advanced Electron Tomography to Investigate the Growth and Stability of Complex Metal Nanoparticles = Geavanceerde Elektronentomografie om de Groei en Stabiliteit van Complexe Metallische Nanodeeltjes te Onderzoeken. 227 p
Abstract: During the past decades, metallic nanoparticles (NPs) have attracted great attention in materials science due to their specific optical properties based on surface plasmon resonances. Because of these phenomena, plasmonic NPs (or nanoplasmonics) are very promising for application in biosensing, photocatalysts, medicine, data storage, solar energy conversion, etc. Currently, colloidal synthesis techniques enable scientists to routinely produce mono and bimetallic NPs of various shapes, sizes, composition, and elemental distribution, with superior properties for plasmonic applications. Two primary directions for further advancing nanoplasmonic-based technologies include synthesizing novel morphologies, such as highly asymmetric chiral NPs, and gaining deeper insights into the factors affecting the stability of produced nanoplasmonics. With the increasing complexity of nanoplasmonics morphologies and higher stability requirements, there is a pressing need for thorough investigations into their 3D structures and their evolution under different conditions, with high resolution. Electron tomography (ET) emerges as an ideal tool to retrieve shape and element-sensitive information about individual nanoparticles in 3D, achieving resolutions down to the atomic level. Moreover, ET techniques can be combined with in situ holders, enabling detailed studies of processes mimicking real applications of nanoplasmonic-based devices. The first part of this thesis will focus on detailed studies of chiral Au NPs, promising for spectroscopy techniques based on the differential absorption of left- and right-handed circularly polarized light. Specifically, I will discuss the primary strategies for wet-colloidal growth of the various types of intrinsically chiral Au NPs. Advanced ET methods will be demonstrated as powerful tools for characterizing the final helical morphologies of the produced Au NPs and for studying the chiral growth mechanisms by examining intermediate structures obtained during chiral growth. The second part will focus on the heat-induced stability of various Au@Ag core-shell NPs. Operating in real conditions, such as elevated temperatures, may cause particle reshaping and redistribution of metals between the core and shell, gradually altering nanoplasmonics properties. Hence, a thorough understanding of the influence of size, shape, and defects on these processes is crucial for further developments. Recently developed techniques, combining fast ET with in-situ heating holders, have allowed me to evaluate the influence of various parameters (size, shape, defect structure) on heat-induced elemental redistribution in Au@Ag core-shell nanoparticles qualitatively and quantitatively. Additionally, I will discuss the prospects of high-resolution ET for visualizing the diffusion of individual atoms within complex nanostructures.
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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