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Author Boneschanscher, M.P.; Evers, W.H.; Geuchies, J.J.; Altantzis, T.; Goris, B.; Rabouw, F.T.; van Rossum, S.A.P.; van der Zant, H.S.J.; Siebbeles, L.D.A.; Van Tendeloo, G.; Swart, I.; Hilhorst, J.; Petukhov, A.V.; Bals, S.; Vanmaekelbergh, D.; pdf  url
doi  openurl
  Title Long-range orientation and atomic attachment of nanocrystals in 2D honeycomb superlattices Type A1 Journal article
  Year 2014 Publication Science Abbreviated Journal Science  
  Volume 344 Issue 6190 Pages 1377-1380  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Oriented attachment of synthetic semiconductor nanocrystals is emerging as a route for obtaining new semiconductors that can have Dirac-type electronic bands like graphene, but also strong spin-orbit coupling. The two-dimensional assembly geometry will require both atomic coherence and long-range periodicity of the superlattices. We show how the interfacial self-assembly and oriented attachment of nanocrystals results in two-dimensional (2D) metal chalcogenide semiconductors with a honeycomb superlattice. We present an extensive atomic and nanoscale characterization of these systems using direct imaging and wave scattering methods. The honeycomb superlattices are atomically coherent, and have an octahedral symmetry that is buckled; the nanocrystals occupy two parallel planes. Considerable necking and large-scale atomic motion occurred during the attachment process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000337531700035 Publication Date 2014-05-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0036-8075;1095-9203; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 37.205 Times cited 304 Open Access OpenAccess  
  Notes (up) Fwo; 262348 Esmi; 246791 Countatoms; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 37.205; 2014 IF: 33.611  
  Call Number UA @ lucian @ c:irua:117095 Serial 1840  
Permanent link to this record
 

 
Author Kerkhofs, S.; Leroux, F.; Allouche, L.; Mellaerts, R.; Jammaer, J.; Aerts, A.; Kirschhock, C.E.A.; Magusin, P.C.M.M.; Taulelle, F.; Bals, S.; Van Tendeloo, G.; Martens, J.A.; url  doi
openurl 
  Title Single-step alcohol-free synthesis of coreshell nanoparticles of \gamma-casein micelles and silica Type A1 Journal article
  Year 2014 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 4 Issue 49 Pages 25650-25657  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A new, single-step protocol for wrapping individual nanosized β-casein micelles with silica is presented. This biomolecule-friendly synthesis proceeds at low protein concentration at almost neutral pH, and makes use of sodium silicate instead of the common silicon alkoxides. This way, formation of potentially protein-denaturizing alcohols can be avoided. The pH of the citrate-buffered synthesis medium is close to the isoelectric point of β-casein, which favours micelle formation. A limited amount of sodium silicate is added to the protein micelle suspension, to form a thin silica coating around the β-casein micelles. The size distribution of the resulting proteinsilica structures was characterized using DLS and SAXS, as well as 1H NMR DOSY with a dedicated pulsed-field gradient cryo-probehead to cope with the low protein concentration. The degree of silica-condensation was investigated by 29Si MAS NMR, and the nanostructure was revealed by advanced electron microscopy techniques such as ESEM and HAADF-STEM. As indicated by the combined characterization results, a silica shell of 2 nm is formed around individual β-casein micelles giving rise to separate protein coresilica shell nanoparticles of 17 nm diameter. This alcohol-free method at mild temperature and pH is potentially suited for packing protein molecules into bio-compatible silica nanocapsules for a variety of applications in biosensing, therapeutic protein delivery and biocatalysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000338434500025 Publication Date 2014-05-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.108 Times cited 3 Open Access OpenAccess  
  Notes (up) Fwo; 262348 Esmi; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:can); Approved Most recent IF: 3.108; 2014 IF: 3.840  
  Call Number UA @ lucian @ c:irua:125382 Serial 3027  
Permanent link to this record
 

 
Author Juchtmans, R.; Béché, A.; Abakumov, A.; Batuk, M.; Verbeeck, J. url  doi
openurl 
  Title Using electron vortex beams to determine chirality of crystals in transmission electron microscopy Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages 094112  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We investigate electron vortex beams elastically scattered on chiral crystals. After deriving a general expression for the scattering amplitude of a vortex electron, we study its diffraction on point scatterers arranged on a helix. We derive a relation between the handedness of the helix and the topological charge of the electron vortex on one hand and the symmetry of the higher-order Laue zones in the diffraction pattern on the other for kinematically and dynamically scattered electrons. We then extend this to atoms arranged on a helix as found in crystals which belong to chiral space groups and propose a method to determine the handedness of such crystals by looking at the symmetry of the diffraction pattern. In contrast to alternative methods, our technique does not require multiple scattering, which makes it possible to also investigate extremely thin samples in which multiple scattering is suppressed. In order to verify the model, elastic scattering simulations are performed, and an experimental demonstration on Mn2Sb2O7 is given in which we find the sample to belong to the right-handed variant of its enantiomorphic pair. This demonstrates the usefulness of electron vortex beams to reveal the chirality of crystals in a transmission electron microscope and provides the required theoretical basis for further developments in this field.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000352017000002 Publication Date 2015-03-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 54 Open Access  
  Notes (up) Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra1; esteem2jra2 ECASJO_; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number c:irua:125512 c:irua:125512 Serial 3825  
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Author Goris, B.; de Beenhouwer, J.; de Backer, A.; Zanaga, D.; Batenburg, K.J.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Van Aert, S.; Bals, S.; Sijbers, J.; Van Tendeloo, G. pdf  url
doi  openurl
  Title Measuring lattice strain in three dimensions through electron microscopy Type A1 Journal article
  Year 2015 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 15 Issue 15 Pages 6996-7001  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Vision lab  
  Abstract The three-dimensional (3D) atomic structure of nanomaterials, including strain, is crucial to understand their properties. Here, we investigate lattice strain in Au nanodecahedra using electron tomography. Although different electron tomography techniques enabled 3D characterizations of nanostructures at the atomic level, a reliable determination of lattice strain is not straightforward. We therefore propose a novel model-based approach from which atomic coordinates are measured. Our findings demonstrate the importance of investigating lattice strain in 3D.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington Editor  
  Language Wos 000363003100108 Publication Date 2015-09-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 87 Open Access OpenAccess  
  Notes (up) Fwo; 335078 Colouratom; 267867 Plasmaquo; 312483 Esteem2; 262348 Esmi; esteem2jra4; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 12.712; 2015 IF: 13.592  
  Call Number c:irua:127639 c:irua:127639 Serial 1965  
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Author Hadermann, J.; Abakumov, A.M.; Turner, S.; Hafideddine, Z.; Khasanova, N.R.; Antipov, E.V.; Van Tendeloo, G. pdf  doi
openurl 
  Title Solving the structure of Li ion battery materials with precession electron diffraction : application to Li2CoPo4F Type A1 Journal article
  Year 2011 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 23 Issue 15 Pages 3540-3545  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The crystal structure of the Li2CoPO4F high-voltage cathode for Li ion rechargeable batteries has been completely solved from precession electron diffraction (PED) data, including the location of the Li atoms. The crystal structure consists of infinite chains of CoO4F2 octahedra sharing common edges and linked into a 3D framework by PO4 tetrahedra. The chains and phosphate anions together delimit tunnels filled with the Li atoms. This investigation demonstrates that PED can be successfully applied for obtaining structural information on a variety of Li-containing electrode materials even from single micrometer-sized crystallites.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000293357100019 Publication Date 2011-07-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 46 Open Access  
  Notes (up) Fwo; Bof Approved Most recent IF: 9.466; 2011 IF: 7.286  
  Call Number UA @ lucian @ c:irua:90357 Serial 3053  
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Author Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO Type A1 Journal article
  Year 2013 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids  
  Volume 74 Issue 1 Pages 45-50  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000311062500009 Publication Date 2012-08-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.059 Times cited 36 Open Access  
  Notes (up) Fwo; Bof-Nio Approved Most recent IF: 2.059; 2013 IF: 1.594  
  Call Number UA @ lucian @ c:irua:101782 Serial 3004  
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Author Hadermann, J.; Abakumov, A.M.; Tsirlin, A.A.; Filonenko, V.P.; Gonnissen, J.; Tan, H.; Verbeeck, J.; Gemmi, M.; Antipov, E.V.; Rosner, H. pdf  doi
openurl 
  Title Direct space structure solution from precession electron diffraction data: resolving heavy and light scatterers in Pb13Mn9O25 Type A1 Journal article
  Year 2010 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 110 Issue 7 Pages 881-890  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The crystal structure of a novel compound Pb13Mn9O25 has been determined through a direct space structure solution with a Monte-Carlo-based global optimization using precession electron diffraction data (a=14.177(3) Å, c=3.9320(7) Å, SG P4/m, RF=0.239) and compositional information obtained from energy dispersive X-ray analysis and electron energy loss spectroscopy. This allowed to obtain a reliable structural model even despite the simultaneous presence of both heavy (Pb) and light (O) scattering elements and to validate the accuracy of the electron diffraction-based structure refinement. This provides an important benchmark for further studies of complex structural problems with electron diffraction techniques. Pb13Mn9O25 has an anion- and cation-deficient perovskite-based structure with the A-positions filled by the Pb atoms and 9/13 of the B positions filled by the Mn atoms in an ordered manner. MnO6 octahedra and MnO5 tetragonal pyramids form a network by sharing common corners. Tunnels are formed in the network due to an ordered arrangement of vacancies at the B-sublattice. These tunnels provide sufficient space for localization of the lone 6s2 electron pairs of the Pb2+ cations, suggested as the driving force for the structural difference between Pb13Mn9O25 and the manganites of alkali-earth elements with similar compositions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000280050900023 Publication Date 2010-04-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.843 Times cited 24 Open Access  
  Notes (up) Fwo; Bof; Esteem Approved Most recent IF: 2.843; 2010 IF: 2.063  
  Call Number UA @ lucian @ c:irua:84085UA @ admin @ c:irua:84085 Serial 721  
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Author Hadermann, J.; Abakumov, A.M.; Perkisas, T.; d' Hondt, H.; Tan, H.; Verbeeck, J.; Filonenko, V.P.; Antipov, E.V.; Van Tendeloo, G. pdf  doi
openurl 
  Title New perovskite-based manganite Pb2Mn2O5 Type A1 Journal article
  Year 2010 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem  
  Volume 183 Issue 183 Pages 2190-2195  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A new perovskite based compound Pb2Mn2O5 has been synthesized using a high pressure high temperature technique. The structure model of Pb2Mn2O5 is proposed based on electron diffraction, high angle annular dark field scanning transmission electron microscopy and high resolution transmission electron microscopy. The compound crystallizes in an orthorhombic unit cell with parameters a=5.736(1)Å≈√2a p p p (a p the parameter of the perovskite subcell) and space group Pnma. The Pb2Mn2O5 structure consists of quasi two-dimensional perovskite blocks separated by 1/2[110] p (1̄01) p crystallographic shear planes. The blocks are connected to each other by chains of edge-sharing MnO5 distorted tetragonal pyramids. The chains of MnO5 pyramids and the MnO6 octahedra of the perovskite blocks delimit six-sided tunnels accommodating double chains of Pb atoms. The tunnels and pyramidal chains adopt two mirror-related configurations (left L and right R) and layers consisting of chains and tunnels of the same configuration alternate in the structure according to an -LRLR-sequence. The sequence is sometimes locally violated by the appearance of -LL- or -RR-fragments. A scheme is proposed with a JahnTeller distortion of the MnO6 octahedra with two long and two short bonds lying in the ac plane, along two perpendicular orientations within this plane, forming a d-type pattern.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000282139600041 Publication Date 2010-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited 8 Open Access  
  Notes (up) Fwo; Bof; Esteem 026019 Approved Most recent IF: 2.299; 2010 IF: 2.261  
  Call Number UA @ lucian @ c:irua:85472UA @ admin @ c:irua:85472 Serial 2332  
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Author Comrie, C.M.; Ahmed, A.; Smeets, D.; Demeulemeester, J.; Turner, S.; Van Tendeloo, G.; Detavernier, C.; Vantomme, A. pdf  doi
openurl 
  Title Effect of high temperature deposition on CoSi2 phase formation Type A1 Journal article
  Year 2013 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 113 Issue 23 Pages 234902-234908  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract This paper discusses the nucleation behaviour of the CoSi to CoSi2 transformation from cobalt silicide thin films grown by deposition at elevated substrate temperatures ranging from 375 °C to 600 °C. A combination of channelling, real-time Rutherford backscattering spectrometry, real-time x-ray diffraction, and transmission electron microscopy was used to investigate the effect of the deposition temperature on the subsequent formation temperature of CoSi2, its growth behaviour, and the epitaxial quality of the CoSi2 thus formed. The temperature at which deposition took place was observed to exert a significant and systematic influence on both the formation temperature of CoSi2 and its growth mechanism. CoSi films grown at the lowest temperatures were found to increase the CoSi2 nucleation temperature above that of CoSi2 grown by conventional solid phase reaction, whereas the higher deposition temperatures reduced the nucleation temperature significantly. In addition, a systematic change in growth mechanism of the subsequent CoSi2 growth occurs as a function of deposition temperature. First, the CoSi2 growth rate from films grown at the lower reactive deposition temperatures is substantially lower than that grown at higher reactive deposition temperatures, even though the onset of growth occurs at a higher temperature, Second, for deposition temperatures below 450 °C, the growth appears columnar, indicating nucleation controlled growth. Elevated deposition temperatures, on the other hand, render the CoSi2 formation process layer-by-layer which indicates enhanced nucleation of the CoSi2 and diffusion controlled growth. Our results further indicate that this observed trend is most likely related to stress and changes in microstructure introduced during reactive deposition of the CoSi film. The deposition temperature therefore provides a handle to tune the CoSi2 growth mechanism.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000321011700077 Publication Date 2013-06-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 2 Open Access  
  Notes (up) Fwo; Countatoms Approved Most recent IF: 2.068; 2013 IF: 2.185  
  Call Number UA @ lucian @ c:irua:109266 Serial 815  
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Author Turner, S.; Egoavil, R.; Batuk, M.; Abakumov, A.A.; Hadermann, J.; Verbeeck, J.; Van Tendeloo, G. pdf  doi
openurl 
  Title Site-specific mapping of transition metal oxygen coordination in complex oxides Type A1 Journal article
  Year 2012 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 101 Issue 24 Pages 241910  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We demonstrate site-specific mapping of the oxygen coordination number for transition metals in complex oxides using atomically resolved electron energy-loss spectroscopy in an aberration-corrected scanning transmission electron microscope. Pb2Sr2Bi2Fe6O16 contains iron with a constant Fe3+ valency in both octahedral and tetragonal pyramidal coordination and is selected to demonstrate the principle of site-specific coordination mapping. Analysis of the site-specific Fe-L2,3 data reveals distinct variations in the fine structure that are attributed to Fe in a six-fold (octahedron) or five-fold (distorted tetragonal pyramid) oxygen coordination. Using these variations, atomic resolution coordination maps are generated that are in excellent agreement with simulations.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000312490000035 Publication Date 2012-12-12  
  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 (up) Fwo; Countatoms; Vortex; Esteem 312483; esteem2jra3 ECASJO; Approved Most recent IF: 3.411; 2012 IF: 3.794  
  Call Number UA @ lucian @ c:irua:105302UA @ admin @ c:irua:105302 Serial 3030  
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Author Ribbens, S.; Meynen, V.; Van Tendeloo, G.; Ke, X.; Mertens, M.; Maes, B.U.W.; Cool, P.; Vansant, E.F. pdf  doi
openurl 
  Title Development of photocatalytic efficient Ti-based nanotubes and nanoribbons by conventional and microwave assisted synthesis strategies Type A1 Journal article
  Year 2008 Publication Microporous and mesoporous materials: zeolites, clays, carbons and related materials Abbreviated Journal Micropor Mesopor Mat  
  Volume 114 Issue 1/3 Pages 401-409  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY)  
  Abstract Titanate nanotubes were prepared via a hydrothermal treatment of TiO2 powders (Riedel De Haen) in a basic solution. Morphology and structure of the prepared samples were characterized by high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), XRD, FT-Raman spectroscopy, nitrogen sorption and DSC. The photocatalytic activity was evaluated by photocatalytic oxidation of rhodamine 6G. Trititanate nanotubes (TTNT) with inner pore diameters between 4 and 4.2 nm and surface areas up till 360 m(2)/g could be synthesized. The synthesis route was modified by introduction of a calcination step, by applying a lower hydrothermal temperature and microwave irradiation in order to increase the photocatalytic activity of the porous photoactive nanotubular materials. Calcination and a softer hydrothermal treatment led to the formation of anatase without affecting the surface area and nanotubular shape of the samples. In this way, the photocatalytic activity of the original trititanate nanotubes could be significantly increased. By making use of microwave assisted synthesis, the photocatalytic activity call also be increased due to the presence of anatase. However, by applying microwave synthesis, a different structure was obtained, nanoribbons (NR) instead of nanotubcs, resulting in a decrease in surface area and porosity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000258432100040 Publication Date 2008-02-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1387-1811; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.615 Times cited 47 Open Access  
  Notes (up) Fwo; Crp (Ua) Approved Most recent IF: 3.615; 2008 IF: 2.555  
  Call Number UA @ lucian @ c:irua:69696 Serial 683  
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Author Palgrave, R.G.; Borisov, P.; Dyer, M.S.; McMitchell, S.R.C.; Darling, G.R.; Claridge, J.B.; Batuk, M.; Tan, H.; Tian, H.; Verbeeck, J.; Hadermann, J.; Rosseinsky, M.J.; pdf  doi
openurl 
  Title Artificial construction of the layered Ruddlesden-Popper manganite La2Sr2Mn3O10 by reflection high energy electron diffraction monitored pulsed laser deposition Type A1 Journal article
  Year 2012 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 134 Issue 18 Pages 7700-7714  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Pulsed laser deposition has been used to artificially construct the n = 3 Ruddlesden Popper structure La2Sr2Mn3O10 in epitaxial thin film form by sequentially layering La1-xSrxMnO3 and SrO unit cells aided by in situ reflection high energy electron diffraction monitoring. The interval deposition technique was used to promote two-dimensional SrO growth. X-ray diffraction and cross-sectional transmission electron microscopy indicated that the trilayer structure had been formed. A site ordering was found to differ from that expected thermodynamically, with the smaller Sr2+ predominantly on the R site due to kinetic trapping of the deposited cation sequence. A dependence of the out-of-plane lattice parameter on growth pressure was interpreted as changing the oxygen content of the films. Magnetic and transport measurements on fully oxygenated films indicated a frustrated magnetic ground state characterized as a spin glass-like magnetic phase with the glass temperature T-g approximate to 34 K. The magnetic frustration has a clear in-plane (ab) magnetic anisotropy, which is maintained up to temperatures of 150 K. Density functional theory calculations suggest competing antiferromagnetic and ferromagnetic long-range orders, which are proposed as the origin of the low-temperature glassy state.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000303696200029 Publication Date 2012-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited 27 Open Access  
  Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 13.858; 2012 IF: 10.677  
  Call Number UA @ lucian @ c:irua:98947UA @ admin @ c:irua:98947 Serial 153  
Permanent link to this record
 

 
Author Müller, M.; Turner, S.; Lebedev, O.I.; Wang, Y.; Van Tendeloo, G.; Fischer, R.A. pdf  doi
openurl 
  Title Au@MOF-5 and Au/Mox@MOF-5 (M = Zn, Ti; x = 1, 2) : preparation and microstructural characterisation Type A1 Journal article
  Year 2011 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem  
  Volume Issue 12 Pages 1876-1887  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The Zn-carboxylate-based porous coordination polymer MOF-5 [Zn4O(bdc)3] and the metal oxide loaded materials ZnO@MOF-5 and TiO2@MOF-5 were loaded in a second step with the precursor [ClAuCO] to yield intermediate materials denoted as [ClAuCO]@MOF-5, [ClAuCO]/ZnO@MOF-5 and [ClAuCO]/TiO2@MOF-5. These composites were decomposed to Au@MOF-5, Au/ZnO@MOF-5 and Au/TiO2@MOF-5 under hydrogen at 100 °C. The nanoparticle-loaded hybrid materials were characterised by powder X-ray diffraction (PXRD), IR spectroscopy, X-ray photoelectron spectroscopy (XPS) and N2 sorption measurements, which reveal an intact MOF-5 structure that maintains a high specific surface area. For Au@MOF-5, crystalline Au nanoparticles were distributed over the MOF matrix in a homogeneous fashion with a size of ca. 13 nm, evidenced by high resolution transmission electron microscopy. In the case of Au/ZnO@MOF-5, the Au and metal oxide particles of a few nm in size were coexistent in a given volume of the MOF-5 matrix and were not separated in different crystalline MOF particles. For the TiO2 loaded materials the oxide is preferentially located near the outer surface of the MOF particles, leading to an increase of larger exterior Au particles in comparison to very small interior Au particles as observed for the other materials. Au@MOF-5, Au/ZnO@MOF-5 and Au/TiO2@MOF-5 were tested in liquid-phase oxidation of alcohols. Preliminary results show a high activity for the Au loaded materials in this reaction. This observation is attributed to the microstructure of the composites with very small Au particles distributed homogeneously over the MOF matrix.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000289644300004 Publication Date 2011-03-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1434-1948; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.444 Times cited 75 Open Access  
  Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 2.444; 2011 IF: 3.049  
  Call Number UA @ lucian @ c:irua:88644 Serial 205  
Permanent link to this record
 

 
Author Klingstedt, M.; Sundberg, M.; Eriksson, L.; Haigh, S.; Kirkland, A.; Grüner, D.; de Backer, A.; Van Aert, S.; Tarasaki, O. pdf  url
doi  openurl
  Title Exit wave reconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on SbxWO3+y (x\sim0.11) Type A1 Journal article
  Year 2012 Publication Zeitschrift für Kristallographie Abbreviated Journal Z Krist-Cryst Mater  
  Volume 227 Issue 6 Pages 341-349  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A new tungsten bronze in the SbWO system has been prepared in a solid state reaction from Sb2O3, WO3 and W metal powder. The average structure was determined by single crystal X-ray diffraction. SbxWO3+y (x ∼ 0.11) crystallizes in the orthorhombic space group Pm21n (no. 31), a = 27.8135(9) Å, b = 7.3659(2) Å and c = 3.8672(1) Å. The structure belongs to the (n)-ITB class of intergrowth tungsten bronzes. It contains slabs of hexagonal channels formed by six WO6 octahedra. These slabs are separated by three layers of WO6 octahedra that are arranged in a WO3-type fashion. The WO6 octahedra share all vertices to build up a three-dimensional framework. The hexagonal channels are filled with Sb atoms to ∼80% and additional O atoms. The atoms are shifted out of the center of the channels. Exit-wave reconstruction of focal series of high resolution-transmission-electron-microscope (HRTEM) images combined with statistical paramäeter estimation techniques allowed to study local ordering in the channels. Sb atoms in neighbouring channels tend to be displaced in the same direction, which is in agreement with total energy calculations on ordered structure models, but the ratio of the occupation of the two possible Sb sites varies from channel to channel. The structure of SbxWO3+y exhibits pronounced local modulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication München Editor  
  Language Wos 000307314200003 Publication Date 2012-06-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2194-4946; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.179 Times cited 4 Open Access  
  Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 3.179; 2012 IF: NA  
  Call Number UA @ lucian @ c:irua:101218 Serial 1131  
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Author Burriel, M.; Casa-Cabanas, M.; Zapata, J.; Tan, H.; Verbeeck, J.; Solis, C.; Roqueta, J.; Skinner, S.J.; Kilner, J.A.; Van Tendeloo, G.; Santiso, J. pdf  doi
openurl 
  Title Influence of the microstructure on the high-temperature transport properties of GdBaCo2O5.5+\delta epitaxial films Type A1 Journal article
  Year 2010 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 22 Issue 19 Pages 5512-5520  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Epitaxial thin films of GdBaCo2O5.5+δ (GBCO) grown by pulsed laser deposition have been studied as a function of deposition conditions. The variation in film structure, domain orientation, and microstructure upon deviations in the cation composition have been correlated with the charge transport properties of the films. The epitaxial GBCO films mainly consist of single- and double-perovskite regions that are oriented in different directions depending on the deposition temperature. Additionally, cobalt depletion induces the formation of a high density of stacking defects in the films, consisting of supplementary GdO planes along the c-axis of the material. The presence of such defects progressively reduces the electrical conductivity. The films closer to the stoichiometric composition have shown p-type electronic conductivity at high pO2 with values as high as 800 S/cm at 330 °C in 1 atm O2, and with a pO2 power dependence with an exponent as low as 1/25, consistent with the behavior reported for bulk GBCO. These values place GBCO thin films as a very promising material to be applied as cathodes in intermediate temperature solid oxide fuel cells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000282471000013 Publication Date 2010-09-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 17 Open Access  
  Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 9.466; 2010 IF: 6.400  
  Call Number UA @ lucian @ c:irua:85412UA @ admin @ c:irua:85412 Serial 1648  
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Author Van Aert, S.; Verbeeck, J.; Erni, R.; Bals, S.; Luysberg, M.; van Dyck, D.; Van Tendeloo, G. pdf  doi
openurl 
  Title Quantitative atomic resolution mapping using high-angle annular dark field scanning transmission electron microscopy Type A1 Journal article
  Year 2009 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 109 Issue 10 Pages 1236-1244  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab  
  Abstract A model-based method is proposed to relatively quantify the chemical composition of atomic columns using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) images. The method is based on a quantification of the total intensity of the scattered electrons for the individual atomic columns using statistical parameter estimation theory. In order to apply this theory, a model is required describing the image contrast of the HAADF STEM images. Therefore, a simple, effective incoherent model has been assumed which takes the probe intensity profile into account. The scattered intensities can then be estimated by fitting this model to an experimental HAADF STEM image. These estimates are used as a performance measure to distinguish between different atomic column types and to identify the nature of unknown columns with good accuracy and precision using statistical hypothesis testing. The reliability of the method is supported by means of simulated HAADF STEM images as well as a combination of experimental images and electron energy-loss spectra. It is experimentally shown that statistically meaningful information on the composition of individual columns can be obtained even if the difference in averaged atomic number Z is only 3. Using this method, quantitative mapping at atomic resolution using HAADF STEM images only has become possible without the need of simultaneously recorded electron energy loss spectra.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000270015200004 Publication Date 2009-05-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.843 Times cited 166 Open Access  
  Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 2.843; 2009 IF: 2.067  
  Call Number UA @ lucian @ c:irua:78585UA @ admin @ c:irua:78585 Serial 2748  
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Author Goris, B.; van Huis, M.A.; Bals, S.; Zandbergen, H.W.; Manna, L.; Van Tendeloo, G. pdf  doi
openurl 
  Title Thermally induced structural and morphological changes of CdSe/CdS octapods Type A1 Journal article
  Year 2012 Publication Small Abbreviated Journal Small  
  Volume 8 Issue 6 Pages 937-942  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Branched nanostructures are of great interest because of their promising optical and electronic properties. For successful and reliable integration in applications such as photovoltaic devices, the thermal stability of the nanostructures is of major importance. Here the different domains (CdSe cores, CdS pods) of the heterogeneous octapods are shown to have different thermal stabilities, and heating is shown to induce specific shape changes. The octapods are heated from room temperature to 700 °C, and investigated using (analytical and tomographic) transmission electron microscopy (TEM). At low annealing temperatures, pure Cd segregates in droplets at the outside of the octapods, indicating non-stochiometric composition of the octapods. Furthermore, the tips of the pods lose their faceting and become rounded. Further heating to temperatures just below the sublimation temperature induces growth of the zinc blende core at the expense of the wurtzite pods. At higher temperatures, (500700 °C), sublimation of the octapods is observed in real time in the TEM. Three-dimensional tomographic reconstructions reveal that the four pods pointing into the vacuum have a lower thermal stability than the four pods that are in contact with the support.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000301718800021 Publication Date 2012-01-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1613-6810; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.643 Times cited 20 Open Access  
  Notes (up) Fwo; Esteem 026019 Approved Most recent IF: 8.643; 2012 IF: 7.823  
  Call Number UA @ lucian @ c:irua:95040 Serial 3633  
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Author Croitoru, M.D.; van Dyck, D.; Van Aert, S.; Bals, S.; Verbeeck, J. pdf  doi
openurl 
  Title An efficient way of including thermal diffuse scattering in simulation of scanning transmission electron microscopic images Type A1 Journal article
  Year 2006 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 106 Issue 10 Pages 933-940  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab  
  Abstract We propose an improved image simulation procedure for atomic-resolution annular dark-field scanning transmission electron microscopy (STEM) based on the multislice formulation, which takes thermal diffuse scattering fully into account. The improvement with regard to the classical frozen phonon approach is realized by separating the lattice configuration statistics from the dynamical scattering so as to avoid repetitive calculations. As an example, the influence of phonon scattering on the image contrast is calculated and investigated. STEM image simulation of crystals can be applied with reasonable computing times to problems involving a large number of atoms and thick or large supercells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000240397200006 Publication Date 2006-05-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.843 Times cited 18 Open Access  
  Notes (up) Fwo; Fwo-V Approved Most recent IF: 2.843; 2006 IF: 1.706  
  Call Number UA @ lucian @ c:irua:87604UA @ admin @ c:irua:87604 Serial 876  
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Author Müller, K.; Schowalter, M.; Jansen, J.; Tsuda, K.; Titantah, J.; Lamoen, D.; Rosenauer, A. pdf  doi
openurl 
  Title Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data Type A1 Journal article
  Year 2009 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 109 Issue 7 Pages 802-814  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000266787900005 Publication Date 2009-03-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.843 Times cited 8 Open Access  
  Notes (up) Fwo; G.0425.05; Esteem; Ant 200611271505 Approved Most recent IF: 2.843; 2009 IF: 2.067  
  Call Number UA @ lucian @ c:irua:77361 Serial 2856  
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Author Vernimmen, J.; Meynen, V.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Cool, P. pdf  doi
openurl 
  Title Formation of a Ti-siliceous trimodal material with macroholes, mesopores and zeolitic features via a one-pot templating synthesis Type A1 Journal article
  Year 2012 Publication Journal of porous materials Abbreviated Journal J Porous Mat  
  Volume 19 Issue 2 Pages 153-160  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract Based on a facile one-pot templating synthesis, using a TS-1 zeolite recipe whereby part of the zeolite structure directing agent is replaced by a mesopore templating agent, a trimodal material is formed. The resulting meso-TSM material combines mesoporosity (Ti-MCM-41) with zeolitic features (TS-1) and a unique sheet-like morphology with uniform macroporous voids (macroholes). Moreover, the macrohole formation, mesoporosity and zeolitic properties of the meso-TSM material can be controlled in a straightforward way by adjusting the length of the hydrothermal treatment. This newly developed material may imply great potential for catalytic redox applications and diffusion limitated processes because of its highly tunable character in all three dimensions (micro-, meso- and macroporous scale).  
  Address  
  Corporate Author Thesis  
  Publisher Kluwer Academic Place of Publication Boston, Mass. Editor  
  Language Wos 000301187600002 Publication Date 2011-03-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1380-2224;1573-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.624 Times cited 2 Open Access  
  Notes (up) Fwo; Goa Approved Most recent IF: 1.624; 2012 IF: 1.348  
  Call Number UA @ lucian @ c:irua:88367 Serial 1257  
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Author Liu, S.; Lebedev, O.I.; Mertens, M.; Meynen, V.; Cool, P.; Van Tendeloo, G.; Vansant, E.F. pdf  doi
openurl 
  Title The merging of silica-surfactant microspheres under hydrothermal conditions Type A1 Journal article
  Year 2008 Publication Microporous and mesoporous materials: zeolites, clays, carbons and related materials Abbreviated Journal Micropor Mesopor Mat  
  Volume 116 Issue Pages 141-146  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract Post-synthesis hydrothermal treatments have been used to improve the quality of MCM-41 materials. In our latest work, merging of surfactant-containing silica microspheres during the hydrothermal treatments was observed. Mechanistic insights and the different stages that are involved in the merging process can be summarized as follows. First, the surfaces of the starting microspheres open up due to the dissolution of silica. Then the dissolved silica species provide mass source for the formation of particle necks connecting two neighboring microspheres. Gradually, surfaces of the starting microspheres are flattened to meet the needs of further growth of the necks. Finally, some chain-like highly-ordered mesoporous structures up to several micrometers are formed. The observed merging of the surfactant-containing microspheres is a re-assembling process, which is under the control of electrostatic force between the dissolved silica species and the surfactant cations. The occluded surfactant cations in the precursor spheres play important roles in the merging process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000261133600021 Publication Date 2008-04-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1387-1811; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.615 Times cited 5 Open Access  
  Notes (up) Fwo; Goa Approved Most recent IF: 3.615; 2008 IF: 2.555  
  Call Number UA @ lucian @ c:irua:72021 Serial 1997  
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Author Smeulders, G.; van Oers, C.; Van Havenbergh, K.; Houthoofd, K.; Mertens, M.; Martens, J.A.; Bals, S.; Maes, B.U.W.; Meynen, V.; Cool, P. pdf  doi
openurl 
  Title Smart heating profiles for the synthesis of benzene bridged periodic mesoporous organosilicas Type A1 Journal article
  Year 2011 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 175 Issue Pages 585-591  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY)  
  Abstract In this study the effects of the heating rate and heating time on the formation of crystal-like benzene bridged periodic mesoporous organosilicas (PMOs) are investigated. The time needed to heat up an autoclave during the hydrothermal treatment has shown to be crucial in the synthesis of PMOs, while the total duration of heating gave rise to only minor differences. By choosing a smart heating profile, superior PMO materials can be obtained in a short time. Different heating profiles in a range from one minute to one hour are adopted by microwave equipment and compared with conventional heating methods. The heating rate has a large influence on the porosity characteristics and the uniformity of the obtained particles. Moreover, two new alternative synthetic strategies to adopt the smart heating profile are presented, in order to give some possible solutions for the expensive microwave equipment.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000297875900069 Publication Date 2011-10-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 7 Open Access  
  Notes (up) Fwo; Goa-Bof Approved Most recent IF: 6.216; 2011 IF: 3.461  
  Call Number UA @ lucian @ c:irua:93630 Serial 3044  
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Author Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 16 Issue 6 Pages 2588-2596  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000329926700040 Publication Date 2013-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 47 Open Access  
  Notes (up) Fwo; Goa; Hercules Approved Most recent IF: 4.123; 2014 IF: 4.493  
  Call Number UA @ lucian @ c:irua:114829 Serial 2525  
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Author di Vece, M.; Bals, S.; Lievens, P.; Van Tendeloo, G. url  doi
openurl 
  Title Compositional changes of Pd-Au bimetallic nanoclusters upon hydrogenation Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 80 Issue 12 Pages 125420,1-125420,4  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Changes in the size distribution and composition of bimetallic Pd-Au nanoclusters have been observed after hydrogen exposure. This effect is caused by hydrogen-induced Ostwald ripening whereby the hydrogen reduces the binding energy of the cluster atoms leading to their detachment from the cluster. The composition changes due to a difference in mobility of the detached palladium and gold atoms on the surface. Fast palladium atoms contribute to the formation of larger nanoclusters, while the slower gold atoms are confined to the smaller nanoclusters. These transformations in the Pd-Au nanocluster size and composition set a limit for chemical reactions in which such nanoclusters are involved together with hydrogen.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000270383300121 Publication Date 2009-09-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 28 Open Access  
  Notes (up) Fwo; Goa; Iap-Vi; Esteem 026019 Approved Most recent IF: 3.836; 2009 IF: 3.475  
  Call Number UA @ lucian @ c:irua:79232 Serial 445  
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Author Meynen, V.; Cool, P.; Vansant, E.F.; Kortunov, P.; Grinberg, F.; Kärger, J.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G. pdf  doi
openurl 
  Title Deposition of vanadium silicalite-1 nanoparticles on SBA-15 materials: structural and transport characteristics of SBA-VS-15 Type A1 Journal article
  Year 2007 Publication Microporous and mesoporous materials Abbreviated Journal Micropor Mesopor Mat  
  Volume 99 Issue 1/2 Pages 14-22  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000243845200003 Publication Date 2006-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1387-1811; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.615 Times cited 23 Open Access  
  Notes (up) FWO; GOA; Inside-Pores NoE (FP-EU) Approved Most recent IF: 3.615; 2007 IF: 2.210  
  Call Number UA @ lucian @ c:irua:61567 Serial 647  
Permanent link to this record
 

 
Author Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. pdf  doi
openurl 
  Title Graphane- and fluorographene-based quantum dots Type A1 Journal article
  Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 117 Issue 31 Pages 16242-16247  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000323082300046 Publication Date 2013-07-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 14 Open Access  
  Notes (up) FWO; GOW; Hercules Approved Most recent IF: 4.536; 2013 IF: 4.835  
  Call Number UA @ lucian @ c:irua:109457 Serial 1367  
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Author Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. url  doi
openurl 
  Title Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study Type A1 Journal article
  Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 89 Issue 5 Pages 054106-54109  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000332420900001 Publication Date 2014-03-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 5 Open Access  
  Notes (up) Fwo; Hercules Approved Most recent IF: 3.836; 2014 IF: 3.736  
  Call Number UA @ lucian @ c:irua:114910 Serial 1487  
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Author Leus, K.; Concepcion, P.; Vandichel, M.; Meledina, M.; Grirrane, A.; Esquivel, D.; Turner, S.; Poelman, D.; Waroquier, M.; Van Speybroeck, V.; Van Tendeloo, G.; García, H.; Van Der Voort, P.; pdf  doi
openurl 
  Title Au@UiO-66 : a base free oxidation catalyst Type A1 Journal article
  Year 2015 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 5 Issue 5 Pages 22334-22342  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We present the in situ synthesis of Au nanoparticles within the Zr based Metal Organic Framework, UiO-66. The resulting Au@UiO-66 materials were characterized by means of N-2 sorption, XRPD, UV-Vis, XRF, XPS and TEM analysis. The Au nanoparticles (NP) are homogeneously distributed along the UiO-66 host matrix when using NaBH4 or H-2 as reducing agents. The Au@UiO-66 materials were evaluated as catalysts in the oxidation of benzyl alcohol and benzyl amine employing O-2 as oxidant. The Au@MOF materials exhibit a very high selectivity towards the ketone (up to 100%). Regenerability and stability tests demonstrate that the Au@UiO-66 catalyst can be recycled with a negligible loss of Au species and no loss of crystallinity. In situ IR measurements of UiO-66 and Au@UiO-66-NaBH4, before and after treatment with alcohol, showed an increase in IR bands that can be assigned to a combination of physisorbed and chemisorbed alcohol species. This was confirmed by velocity power spectra obtained from the molecular dynamics simulations. Active peroxo and oxo species on Au could be visualized with Raman analysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000350643700005 Publication Date 2015-02-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.108 Times cited 38 Open Access  
  Notes (up) FWO; Hercules; 246791 COUNTATOMS; IAP-PAI Approved Most recent IF: 3.108; 2015 IF: 3.840  
  Call Number c:irua:125431 Serial 207  
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Author Martens, J.A.; Thybaut, J.W.; Denayer, J.F.M.; Sree, S.P.; Aerts, A.; Reyniers, M.-F.; van Speybroeck, V.; Waroquier, M.; Buekenhoudt, A.; Vankelecom, I.; Buijs, W.; Persoons, J.; Baron, G.V.; Bals, S.; Van Tendeloo, G.; Marin, G.B.; Jacobs, P.A.; Kirschhock, C.E.A. pdf  doi
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  Title Catalytic and molecular separation properties of Zeogrids and Zeotiles Type A1 Journal article
  Year 2011 Publication Catalysis today Abbreviated Journal Catal Today  
  Volume 168 Issue 1 Pages 17-27  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Zeogrids and Zeotiles are hierarchical materials built from assembled MFI zeolite precursor units. Permanent secondary porosity in these materials is obtained through self assembly of nanoparticles encountered in MFI zeolite synthesis in the presence of supramolecular templates. Hereon, the aggregated species are termed nanoslabs. Zeogrids are layered materials with lateral spacings between nanoslabs creating galleries qualifying as supermicropores. Zeotiles present a diversity of tridimensional nanoslab assemblies with mesopores. Zeotile-1, -4 and -6 are hexagonal mesostructures. Zeotile-1 has triangular and hexagonal channels; Zeotile-4 has hexagonal channels interconnected via slits. Zeotile-2 has a cubic structure with gyroid type mesoporosity. The behavior of Zeogrids and Zeotiles in adsorption, membrane and chromatographic separation and catalysis has been characterized and compared with zeolites and mesoporous materials derived from unstructured silica sources. Shape selectivity was detected via adsorption of n- and iso-alkanes. The mesoporosity of Zeotiles can be exploited in chromatographic separation of biomolecules. Zeotiles present attractive separation properties relevant to CO2 sequestration. Because of its facile synthesis procedure without hydrothermal steps Zeogrid is convenient for membrane synthesis. The performance of Zeogrid membrane in gas separation, nanofiltration and pervaporation is reported. In the Beckmann rearrangement of cyclohexanone oxime Zeogrids and Zeotiles display a catalytic activity characteristic of silicalite-1 zeolites. Introduction of acidity and redox catalytic activity can be achieved via incorporation of Al and Ti atoms in the nanoslabs during synthesis. Zeogrids are active in hydrocracking, catalytic cracking, alkylation and epoxidation reactions. Zeogrids and Zeotiles often behave differently from ordered mesoporous materials as well as from zeolites and present a valuable extension of the family of hierarchical silicate based materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000291033300003 Publication Date 2011-03-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.636 Times cited 13 Open Access  
  Notes (up) Fwo; Iap Sbo Approved Most recent IF: 4.636; 2011 IF: 3.407  
  Call Number UA @ lucian @ c:irua:88647 Serial 290  
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Author Tikhomirov, V.K.; Vosch, T.; Fron, E.; Rodríguez, V.D.; Velázquez, J.J.; Kirilenko, D.; Van Tendeloo, G.; Hofkens, J.; Van der Auweraer, M.; Moshchalkov, V.V. pdf  doi
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  Title Luminescence of oxyfluoride glasses co-doped with Ag nanoclusters and Yb3+ ions Type A1 Journal article
  Year 2012 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 2 Issue 4 Pages 1496-1501  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Bulk oxyfluoride glasses co-doped with Ag nanoclusters and Yb3+ ions have been prepared by a melt quenching technique. When excited in the absorption band of the Ag nanoclusters between 300 to 500 nm, these glasses emit a broad band characteristic of the Ag nanoclusters between 400 to 750 nm as well as an emission band between 900 to 1100 nm, originating from Yb3+ ions. The intensity ratio of the Yb3+/Ag emission bands increases with the Ag doping level at a fixed concentration of Yb3+, indicating the presence of energy transfer mechanism from the Ag nanoclusters to the Yb3+ ions. Comparison of time-resolved decay kinetics of the luminescence in the respectively Ag nanocluster-Yb3+ co-doped and single Ag nanocluster doped glasses, hints towards an energy transfer from the red and infrared emitting Ag nanoclusters to the Yb3+ ions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000299695300038 Publication Date 2011-12-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.108 Times cited 46 Open Access  
  Notes (up) Fwo; Iap Approved Most recent IF: 3.108; 2012 IF: 2.562  
  Call Number UA @ lucian @ c:irua:96239 Serial 1856  
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