“Microprobe speciation analysis of inorganic solids by Fourier transform laser mass spectrometry”. Poels K, van Vaeck L, Gijbels R, Analytical chemistry 70, 504 (1998). http://doi.org/10.1021/ac9709108
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 32
DOI: 10.1021/ac9709108
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“Microstructural aspects of the degradation behavior of SnO2-based anodes for aluminum electrolysis”. Vassiliev SY, Laurinavichute VK, Abakumov AM, Govorov VA, Bendovskii EB, Turner S, Filatov AY, Tarasovskii VP, Borzenko AG, Alekseeva AM, Antipov EV, Journal of the electrochemical society 157, C178 (2010). http://doi.org/10.1149/1.3327903
Abstract: The performance of SnO2 ceramic anodes doped with copper and antimony oxides was examined in cryolite alumina melts under anodic polarization at different cryolite ratios, temperatures, times, and current densities. The corroded part consists of a narrow strong corrosion zone at the anode surface with damage of the intergrain contacts and a large increase in porosity, a wider moderate corrosion zone with a smaller porosity increase, and a Cu depletion zone, where the ceramic retains its initial microstructure and a slight porosity increase occurs due to the removal of the Cu-rich inclusions. Mechanical destruction of the anode was never observed in the 10100 h tests. A microstructural model of the ceramic was suggested, consisting of grains with an Sb-doped SnO2 grain core surrounded by an ~200 to 500 nm grain shell where SnO2 was simultaneously doped with Sb and Mn+ (M=Cu2+,Fe3+,Al3+). The grains were separated by a few nanometers thick Cu-enriched grain boundaries. Different secondary charge carrier (holes) concentrations and electric conductivities in the grain core and grain shell result in a higher current density at the intergrain regions that leads to their profound degradation, especially in the low temperature acidic melt.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.259
Times cited: 3
DOI: 10.1149/1.3327903
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“Microwave-assisted bromination of double-walled carbon nanotubes”. Colomer J-F, Marega R, Traboulsi H, Meneghetti M, Van Tendeloo G, Bonifazi D, Chemistry of materials 21, 4747 (2009). http://doi.org/10.1021/cm902029m
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 46
DOI: 10.1021/cm902029m
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“Mixed tellurides Ni3-xGaTe2 (0\leq x\leq0.65): crystal and electronic structures, properties, and nickel deficiency effects on vacancy ordering”. Isaeva AA, Makarevich ON, Kutznetsov AN, Doert T, Abakumov AM, Van Tendeloo G, European journal of inorganic chemistry , 1395 (2010). http://doi.org/10.1002/ejic.200901027
Abstract: The Ni3-xGaTe2 series of compounds (0 x 0.65) was synthesized by a high-temperature ceramic technique at 750 °C. Crystal structures of three compounds in the series were determined by X-ray powder diffraction: Ni2.98(1)GaTe2 (RI = 0.042, Rp = 0.023, Rwp = 0.035), Ni2.79(1)GaTe2 (RI = 0.053, Rp = 0.028, Rwp = 0.039), Ni2.58(1)GaTe2 (RI = 0.081, Rp = 0.037, Rwp = 0.056); the structures were verified by electron diffraction and, for the former compound, high-resolution electron microscopy. The compounds crystallize in a hexagonal lattice with P63/mmc, and the structures can be regarded as a hexagonal close-packed array with a -Ga-Te-Te- stacking sequence. The octahedral and trigonal bipyramidal voids in the hcp structure are selectively filled with Ni atoms to form one entirely occupied and two partially occupied sites, thus allowing variations in the nickel content in the series of compounds Ni3-xGaTe2 (0 x 0.65). A superstructure with asup = 2asub (P63/mmc) has been identified for Ni3-xGaTe2 (0.5 x 0.65) by electron diffraction. Real-space, high-resolution images confirm an ordering of Ni atoms and vacancies inthe ab plane. Quantum-chemical calculations performed forNi3-xGaTe2 (x = 0, 0.25, 0.75, 1) suggest anisotropic metallic conductivity and Pauli paramagnetic behavior that are experimentally confirmed for Ni3GaTe2.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.444
Times cited: 8
DOI: 10.1002/ejic.200901027
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“Mixed-valent, heteroleptic homometallic diketonates as templates for the design of volatile heterometallic precursors”. Lieberman CM, Filatov AS, Wei Z, Rogachev AY, Abakumov AM, Dikarev EV, Chemical science 6, 2835 (2015). http://doi.org/10.1039/c4sc04002c
Abstract: A novel series of mixed-valent, heteroleptic transition metal diketonates that can be utilized as prospective single-source precursors for the low-temperature preparation of oxide materials are reported. The first mixed-valent iron beta-diketonates with different Fe-III/Fe-II ratios have been synthesized by applying the mixed-ligand approach. Based on nearly quantitative reaction yields and analysis of iron-oxygen bonds, these compounds were formulated as [Fe-III(acac)(3)][Fe-II(hfac)(2)] (1) and [Fe-II(hfac)(2)][Fe-III(acac)(3)][Fe-II(hfac)(2)] (2). In the above heteroleptic complexes, the Lewis acidic, coordinatively unsaturated Fe-II centers chelated by two hfac (hexafluoroacetylacetonate) ligands with electron-withdrawing substituents maintain bridging interactions with oxygen atoms of electron-donating acac (acetylacetonate) groups that chelate the neighboring Fe-III atoms. Switching the ligands on Fe-III and Fe-II atoms in starting reagents resulted in the instant ligand exchange between iron centers and in yet another polynuclear homometallic diketonate [Fe-II(hfac)(2)][Fe-III(acac)(2)(hfac)][Fe-II(hfac)(2)] (3) that adheres to the same bonding pattern as in complexes 1 and 2. The proposed synthetic methodology has been extended to design heterometallic diketonates with different M : M' ratios. Homometallic parent molecules have been used as templates to obtain heterometallic mixed-valent [Fe-III(acac)(3)][Mn-II(hfac)(2)] (4) and [Ni-II(hfac)(2)] – [Fe-III(acac)(3)][Ni-II(hfac)(2)] (5) complexes. The combination of two different diketonate ligands with electron-donating and electron-withdrawing substituents was found to be crucial for maintaining the above mixed-valent heterometallic assemblies. Theoretical investigation of two possible “isomers”, [Fe-III(acac)(3)][Mn-II(hfac)(2)] (4) and [Mn-III(acac)(3)][Fe-II(hfac)(2)] (40) provided an additional support for the metal site assignment giving a preference of 9.78 kcal mol(-1) for the molecule 4. Heterometallic complexes obtained in the course of this study have been found to act as effective single-source precursors for the synthesis of mixed-transition metal oxide materials MxM2-xO3 and MxMi-xO. The title highly volatile precursors can be used for the low-temperature preparation of both amorphous and crystalline heterometallic oxides in the form of thin films or nanosized particles that are known to operate as efficient catalysts in oxygen evolution reaction.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.668
Times cited: 13
DOI: 10.1039/c4sc04002c
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“Mixed valent iron oxides with the 0201-1201 intergrowth structure: (Pb1-xTlx)Sr4Fe2O9 (0≤x≤1)”. Daniel P, Barbey L, Groult D, Nguyen N, Van Tendeloo G, Raveau B, European journal of solid state and inorganic chemistry 31, 235 (1994)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 12
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“Mn(I) in an extended oxide : the synthesis and characterization of La1-xCaxMnO2+\delta (0.6\leq x\leq1)”. Dixon E, Hadermann J, Ramos S, Goodwin AL, Hayward MA, Journal of the American Chemical Society 133, 18397 (2011). http://doi.org/10.1021/ja207616c
Abstract: Reduction of La1xCaxMnO3 (0.6 ≤ x ≤ 1) perovskite phases with sodium hydride yields materials of composition La1xCaxMnO2+δ. The calcium-rich phases (x = 0.9, 1) adopt (La0.9Ca0.1)0.5Mn0.5O disordered rocksalt structures. However local structure analysis using reverse Monte Carlo refinement of models against pair distribution functions obtained from neutron total scattering data reveals lanthanum-rich La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases adopt disordered structures consisting of an intergrowth of sheets of MnO6 octahedra and sheets of MnO4 tetrahedra. X-ray absorption data confirm the presence of Mn(I) centers in La1xCaxMnO2+δ phases with x < 1. Low-temperature neutron diffraction data reveal La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases become antiferromagnetically ordered at low temperature.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 13.858
Times cited: 33
DOI: 10.1021/ja207616c
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“Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge”. Vandenbroucke AM, Aerts R, Van Gaens W, De Geyter N, Leys C, Morent R, Bogaerts A, Plasma chemistry and plasma processing 35, 217 (2015). http://doi.org/10.1007/s11090-014-9584-7
Abstract: In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.355
Times cited: 9
DOI: 10.1007/s11090-014-9584-7
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“Modeling of glow discharges: what can we learn from it?”.Bogaerts A, Gijbels R, Analytical chemistry A-pages 69, 719 (1997)
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas”. Bogaerts A, De Bie C, Eckert M, Georgieva V, Martens T, Neyts E, Tinck S, Pure and applied chemistry 82, 1283 (2010). http://doi.org/10.1351/PAC-CON-09-09-20
Abstract: In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.626
Times cited: 13
DOI: 10.1351/PAC-CON-09-09-20
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“Modeling of the sputtering process of cubic silver halide microcrystals and its relevance in depth profiling by secondary ion-mass spectrometry (SIMS)”. Lenaerts J, Verlinden G, Ignatova VA, van Vaeck L, Gijbels R, Geuens I, Fresenius' journal of analytical chemistry 370, 654 (2001). http://doi.org/10.1007/s002160100880
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1007/s002160100880
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“Modelleren van plasmas gebruikt voor de afzetting van dunne lagen”. Herrebout D, Bogaerts A, Gijbels R, Chemie magazine , 34 (2004)
Keywords: A2 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization”. Aerts A, Follens LRA, Biermans E, Bals S, Van Tendeloo G, Loppinet B, Kirschhock CEA, Martens JA, Physical chemistry, chemical physics 13, 4318 (2011). http://doi.org/10.1039/c0cp01592j
Abstract: Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 22
DOI: 10.1039/c0cp01592j
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“Moderate pressure synthesis of rare earth nickelate with metal-insulator transition using polymeric precursors”. Napierala C, Lepoittevin C, Edely M, Sauques L, Giovanelli F, Laffez P, Van Tendeloo G, Journal of solid state chemistry 183, 1663 (2010). http://doi.org/10.1016/j.jssc.2010.04.019
Abstract: Rare earth nickelates exhibit a reversible metalsemiconductor phase transition that is, in the infrared range, responsible for a thermo-optical contrast. The state of the art synthesis of these compounds usually requires high oxygen pressure to stabilize Ni in the oxidation state 3+. In this work, using polymeric precursor associated with moderate pressure annealing, we show that it is possible to obtain fully oxidized rare earth nickelate with metalinsulator transition. Using thermogravimetric analysis, X-ray diffraction and transmission electronic microscopy we compare different samples synthesized at different oxygen pressures and demonstrate their structural similarity. Thermo-optical properties were measured, in the infrared range, using reflectance measurements and confirmed the metalinsulator transition at 60 °C in both samples.TEM observations lead to the conclusion that the structure commonly obtained at 175 bar is perfectly observed in the 20 bar sample without major structural defects. The two samples exhibit a thermochromic behavior and thermo-optical properties of the two samples are equivalent.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 3
DOI: 10.1016/j.jssc.2010.04.019
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“Modified chitosan coated mesoporous strontium hydroxyapatite nanorods as drug carriers”. Filippousi M, Siafaka PI, Amanatiadou EP, Nanaki SG, Nerantzaki M, Bikiaris DN, Vizirianakis IS, Van Tendeloo G, Journal of materials chemistry B : materials for biology and medicine 3, 5991 (2015). http://doi.org/10.1039/c5tb00827a
Abstract: Mesoporous strontium hydroxyapatite (SrHAp) nanorods (NRs) have been successfully synthesized using a simple and efficient chemical route, i.e. the hydrothermal method. Structural and morphological characterization of the as-synthesized SrHAp NRs have been performed by transmission electron microscopy (TEM) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). TEM and HAADF-STEM measurements of the NRs reveal the coexistence of longer and shorter particles with the length ranging from 50 nm to 400 nm and a diameter of about 20-40 nm. Electron tomography measurements of the NRs allow us to better visualize the mesopores and their facets. Two model drugs, hydrophobic risperidone and hydrophilic pramipexole, were loaded into the SrHAp NRs. These nanorods were coated using a modified chitosan (CS) with poly(2-hydroxyethyl methacrylate) (PHEMA), in order to encapsulate the drug-loaded SrHAp nanoparticles and reduce the cytotoxicity of the loaded materials. The drug release from neat and encapsulated SrHAp NRs mainly depends on the drug hydrophilicity. Importantly, although neat SrHAp nanorods exhibit some cytotoxicity against Caco-2 cells, the Cs-g-PHEMA-SrHAp drug-loaded nanorods show an acceptable cytocompatibility.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.543
Times cited: 24
DOI: 10.1039/c5tb00827a
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“Modulated formation of MOF-5 nanoparticles : a SANS analysis”. Nayuk R, Zacher D, Schweins R, Wiktor C, Fischer RA, Van Tendeloo G, Huber K, The journal of physical chemistry: C : nanomaterials and interfaces 116, 6127 (2012). http://doi.org/10.1021/jp3003728
Abstract: MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 24
DOI: 10.1021/jp3003728
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“The modulated structure in the melilite CA2ZnGe2O7”. van Heurck C, Van Tendeloo G, Amelinckx S, Physics and chemistry of minerals 8, 441 (1992). http://doi.org/10.1007/BF00200967
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.538
Times cited: 19
DOI: 10.1007/BF00200967
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“The modulated structure of Ca.85CuO2 as studied by means of electron diffraction”. Milat O, Van Tendeloo G, Amelinckx S, Babu TGN, Greaves C, Journal of solid state chemistry 97, 405 (1992)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.133
Times cited: 15
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“Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential”. Georgieva V, Todorov IT, Bogaerts A, Chemical physics letters 485, 315 (2010). http://doi.org/10.1016/j.cplett.2009.12.067
Abstract: A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 16
DOI: 10.1016/j.cplett.2009.12.067
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“Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar+ ion kinetic energy”. Neyts E, Eckert M, Bogaerts A, Chemical vapor deposition 13, 312 (2007). http://doi.org/10.1002/cvde.200606551
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.333
Times cited: 14
DOI: 10.1002/cvde.200606551
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“Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films”. Eckert M, Neyts E, Bogaerts A, Chemical vapor deposition 14, 213 (2008). http://doi.org/10.1002/cvde.200706657
Abstract: The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.333
Times cited: 25
DOI: 10.1002/cvde.200706657
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“Molecular interaction energies and optimal configuration of a cubane dimer”. Nikolaev AV, Verberck B, Ionova GV, International journal of quantum chemistry 110, 1063 (2010). http://doi.org/10.1002/qua.22073
Abstract: We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.92
Times cited: 1
DOI: 10.1002/qua.22073
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“Molecular sieve properties of mesoporous silica with intraporous nanocarbon”. de Clippel F, Harkiolakis A, Ke X, Vosch T, Van Tendeloo G, Baron GV, Jacobs PA, Denayer JFM, Sels BF, Chemical communications 46, 928 (2010). http://doi.org/10.1039/b918864a
Abstract: Biporous carbonsilica materials (CSM) with molecular sieve properties and high sorption capacity were developed by synthesizing nano-sized carbon crystallites in the mesopores of Al-MCM-41.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 21
DOI: 10.1039/b918864a
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“Molecular structure and orientational ordering in solid C60”. Michel KH, The journal of chemical physics 97, 5155 (1992). http://doi.org/10.1063/1.463813
Abstract: A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.952
Times cited: 20
DOI: 10.1063/1.463813
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“Multimodal zeolite-beta-based catalysts with a hierarchical, three-level pore structure”. Chen L-H, Li X-Y, Tian G, Li Y, Tan H-Y, Van Tendeloo G, Zhu G-S, Qiu S-L, Yang X-Y, Su B-L, Chemsuschem 4, 1452 (2011). http://doi.org/10.1002/cssc.201100181
Abstract: Hole diggers: The hierarchically structured porous solid-acid catalyst described in this report possess a remarkable pore system, encompassing well-defined macrochannels, interconnected mesopores, intracrystalline mesopores, and tunable zeolite micropores. Importantly, the catalyst exhibits very strong acidity and superior catalytic activity for esterification reactions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 7.226
Times cited: 33
DOI: 10.1002/cssc.201100181
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“Multiple dot-in-rod PbS/CdS heterostructures with high photoluminescence quantum yield in the near-infrared”. Justo Y, Goris B, Sundar Kamal J, Geiregat P, Bals S, Hens Z, Journal of the American Chemical Society 134, 5484 (2012). http://doi.org/10.1021/ja300337d
Abstract: Pb cations in PbS quantum rods made from CdS quantum rods by successive complete cationic exchange reactions are partially re-exchanged for Cd cations. Using STEM-HAADF, we show that this leads to the formation of unique multiple dot-in-rod PbS/CdS heteronanostructures, with a photoluminescence quantum yield of 4555%. We argue that the formation of multiple dot-in-rods is related to the initial polycrystallinity of the PbS quantum rods, where each PbS crystallite transforms in a separate PbS/CdS dot-in-dot. Effective mass modeling indicates that electronic coupling between the different PbS conduction band states is feasible for the multiple dot-in-rod geometries obtained, while the hole states remain largely uncoupled.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 13.858
Times cited: 41
DOI: 10.1021/ja300337d
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“Multiple twinning as a structure directing mechanism in layered rock-salt-type oxides : NaMnO2 polymorphism, redox potentials, and magnetism”. Abakumov AM, Tsirlin AA, Bakaimi I, Van Tendeloo G, Lappas A, Chemistry of materials 26, 3306 (2014). http://doi.org/10.1021/cm5011696
Abstract: New polymorphs of NaMnO2 have been observed using transmission electron microscopy and synchrotron X-ray powder diffraction. Coherent twin planes confined to the (NaMnO2) layers, parallel to the (10 (1) over bar) crystallographic planes of the monoclinic layered rock-salt-type alpha-NaMnO2 (O3) structure, form quasi-periodic modulated sequences, with the known alpha-and beta-NaMnO2 polymorphs as the two limiting cases. The energy difference between the polymorphic forms, estimated using a DFT-based structure relaxation, is on the scale of the typical thermal energies that results in a high degree of stacking disorder in these compounds. The results unveil the remarkable effect of the twin planes on both the magnetic and electrochemical properties. The polymorphism drives the magnetic ground state from a quasi-1D spin system for the geometrically frustrated alpha-polymorph through a two-leg spin ladder for the intermediate stacking sequence toward a quasi-2D magnet for the beta-polymorph. A substantial increase of the equilibrium potential for Na deintercalation upon increasing the concentration of the twin planes is calculated, providing a possibility to tune the electrochemical potential of the layered rock-salt ABO(2) cathodes by engineering the materials with a controlled concentration of twins.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 35
DOI: 10.1021/cm5011696
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“Nanocrystalline ZnO(Ga) : paramagnetic centers, surface acidity and gas sensor properties”. Vorobyeva N, Rumyantseva M, Filatova D, Konstantinova E, Grishina D, Abakumov A, Turner S, Gaskov A, Sensors and actuators : B : chemical 182, 555 (2013). http://doi.org/10.1016/j.snb.2013.03.068
Abstract: Nanocrystalline ZnO and ZnO(Ga) samples with different gallium content were prepared by wet-chemical method. Introduction of gallium leads to the increase of amount of weak acid sites such as surface hydroxyl groups. Gas sensing properties toward 0.22 ppm H2S and NO2 were studied at 100450 °C by DC conductance measurements. The optimal temperature for gas sensing experiments was determined. Sensor signal toward H2S decreases with increase of Ga concentration. The dependence of ZnO(Ga) sensor signal to NO2 on the gallium content has non-monotonous character, which correlates with the change of conductivity of the samples in air and concentration of paramagnetic donor states.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.401
Times cited: 42
DOI: 10.1016/j.snb.2013.03.068
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“Nanoscale morphology of a piece of ruby red Kunckel glass”. Fredrickx P, Schryvers D, Janssens K, Physics and chemistry of glasses 43, 176 (2002)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Nanotube field of C60 and C70 molecules in carbon nanotubes”. Verberck B, Michel KH, International journal of quantum chemistry 107, 2294 (2007). http://doi.org/10.1002/qua.21309
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.92
Times cited: 6
DOI: 10.1002/qua.21309
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