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“Melting and evaporation in classical two-dimensional clusters confined by a Coulomb potential”. Ferreira WP, Peeters FM, Farias GA, Physical review : E : statistical, nonlinear, and soft matter physics 72, 041502 (2005). http://doi.org/10.1103/PhysRevE.72.041502
Abstract: The thermal properties of a two-dimensional classical cluster of negatively charged particles bound by a punctual positive charge are presented. The melting phenomenon is analyzed and the features which characterize such a solid-liquid transition are highlighted. We found that the presence of metastable states strongly modifies the melting scenario, and that the melting temperature of the system is determined by the height of the saddle point energy separating the ground state and the metastable state. Due to the particular type of confinement potential considered in this paper, we also found that, at sufficiently large temperature, the cluster can become thermally ionized.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 4
DOI: 10.1103/PhysRevE.72.041502
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“Tubular fullerenes in carbon nanotubes”. Tarakina NV, Verberck B, Fullerenes, nanotubes, and carbon nanostructures 20, 538 (2012). http://doi.org/10.1080/1536383X.2012.656058
Abstract: We investigate the optimal orientations and positions of tubular fullerene molecules C-70, C-80 and C-90 encapsulated in single-walled carbon nanotubes (SWCNTs). We find that increasing the tube radius leads to the following succession of energetically stable regimes: 1) lying molecules positioned on the tube's long axis, 2) tilted molecules on the tube's long axis and 3) lying molecules shifted away from the tube's long axis. In the case of C-70 and C-80 molecules, standing on-axis configurations also occur. Our findings are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 1.35
DOI: 10.1080/1536383X.2012.656058
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“Acquisition of the EELS data cube by tomographic reconstruction”. van den Broek W, Verbeeck J, de Backer S, Scheunders P, Schryvers D, Ultramicroscopy 106, 269 (2006). http://doi.org/10.1016/j.ultramic.2005.09.001
Abstract: Energy filtered TEM, EFTEM, provides three-dimensional data, two spatial and one spectral dimension. We propose to acquire these data by measuring a series of images with a defocused energy filter. It will be shown that each image is a projection of the data on the detector and that reconstruction of the data out of a sufficient number of such projections using a tomographic reconstruction algorithm is possible. This technique uses only a fraction of the electron dose an energy filtered series (EFS) needs for the same spectral and spatial resolution and the same mean signal-to-noise ratio. (c) 2005 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 6
DOI: 10.1016/j.ultramic.2005.09.001
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“Adsorption of small molecules on graphene”. Leenaerts O, Partoens B, Peeters FM, Microelectronics journal 40, 860 (2009). http://doi.org/10.1016/j.mejo.2008.11.022
Abstract: We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.163
Times cited: 116
DOI: 10.1016/j.mejo.2008.11.022
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“Neutral shallow donors near a metallic interface”. Slachmuylders AF, Partoens B, Magnus W, Peeters FM, Microelectronics journal 40, 753 (2009). http://doi.org/10.1016/j.mejo.2008.11.010
Abstract: The effect of a metallic gate on the bound states of a shallow donor located near the gate is studied. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anti-crossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.163
Times cited: 1
DOI: 10.1016/j.mejo.2008.11.010
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“Bond switching regimes in nickel and nickel-carbon nanoclusters”. Neyts E, Shibuta Y, Bogaerts A, Chemical physics letters 488, 202 (2010). http://doi.org/10.1016/j.cplett.2010.02.024
Abstract: Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 20
DOI: 10.1016/j.cplett.2010.02.024
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“Decorating carbon nanotubes with nickel nanoparticles”. Bittencourt C, Felten A, Ghijsen J, Pireaux J-J, Drube W, Erni R, Van Tendeloo G, Chemical physics letters 436, 368 (2007). http://doi.org/10.1016/j.cplett.2007.01.065
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 78
DOI: 10.1016/j.cplett.2007.01.065
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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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“Platinumcarbon nanotube interaction”. Bittencourt C, Hecq M, Felten A, Pireaux JJ, Ghijsen J, Felicissimo MP, Rudolf P, Drube W, Ke X, Van Tendeloo G, Chemical physics letters 462, 260 (2008). http://doi.org/10.1016/j.cplett.2008.07.082
Abstract: The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 62
DOI: 10.1016/j.cplett.2008.07.082
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“Monte Carlo studies of C60- and C70-peapods”. Verberck B, Cambedouzou J, Vliegenthart GA, Gompper G, Launois P, Fullerenes, nanotubes, and carbon nanostructures 20, 371 (2012). http://doi.org/10.1080/1536383X.2012.655190
Abstract: We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 1.35
Times cited: 1
DOI: 10.1080/1536383X.2012.655190
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“Producing photoluminescent species from Sp2 carbons”. Hens SC, Shenderova O, Turner S, Fullerenes, nanotubes, and carbon nanostructures 20, 502 (2012). http://doi.org/10.1080/1536383X.2012.655667
Abstract: The treatment of sp2 carbon materials, including micrographite, nanographite, HOPG, onion-like-carbon, and single-walled carbon nanotubes, in a 3:1 sulfuric to nitric acid mixture produced photoluminescent reaction solutions. These colloidal, aqueous solutions appeared photoluminescently stable under a UV lamp and ranged in color from red to blue. The photoluminescent wavelength shifted to shorter wavelength with increasing reaction time or increasing reaction temperature. Raman spectroscopy showed evidence of defect structures in graphitic residue, and transmission electron microscopy showed unusual structures present in the supernatant including graphitic balls.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 1.35
Times cited: 4
DOI: 10.1080/1536383X.2012.655667
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“Crystallographic shear structures as a route to anion-deficient perovskites”. Abakumov AM, Hadermann J, Bals S, Nikolaev IV, Antipov EV, Van Tendeloo G, Angewandte Chemie: international edition in English 45, 6697 (2006). http://doi.org/10.1002/anie.200602480
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 11.994
Times cited: 62
DOI: 10.1002/anie.200602480
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“Effect of structural defects on the hydriding kinetics of nanocrystalline Pd thin films”. Delmelle R, Amin-Ahmadi B, Sinnaeve M, Idrissi H, Pardoen T, Schryvers D, Proost J, International journal of hydrogen energy 40, 7335 (2015). http://doi.org/10.1016/j.ijhydene.2015.04.017
Abstract: While the microstructure of a metal is well-known to affect its equilibrium hydrogen uptake and therefore the hydriding thermodynamics, microstructural effects on the hydriding kinetics are much less documented. Moreover, for thin film systems, such microstructural effects are difficult to separate from the internal stress effect, since most defects generate internal stresses. Such a decoupling has been achieved in this paper for nanocrystalline Pd thin film model systems through the use of a high-resolution, in-situ curvature measurement set-up during Pd deposition, annealing and hydriding. This set-up allowed producing Pd thin films with similar internal stress levels but significantly different microstructures. This was evidenced from detailed defect statistics obtained by transmission electron microscopy, which showed that the densities of grain boundaries, dislocations and twin boundaries have all been lowered by annealing. The same set-up was then used to study the hydriding equilibrium and kinetic behaviour of the resulting films at room temperature. A full quantitative analysis of their hydriding cycles showed that the rate constants of both the adsorption- and absorption-limited kinetic regimes were strongly affected by microstructure. Defect engineering was thereby shown to increase the rate constants for hydrogen adsorption and absorption in Pd by a factor 40 and 30, respectively. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.582
Times cited: 13
DOI: 10.1016/j.ijhydene.2015.04.017
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“Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity”. Bekaert J, Saniz R, Partoens B, Lamoen D, Physical chemistry, chemical physics 16, 22299 (2014). http://doi.org/10.1039/c4cp02870h
Abstract: We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 43
DOI: 10.1039/c4cp02870h
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“Pressure-Collapsed Amorphous Mg(BH4)(2): An Ultradense Complex Hydride Showing a Reversible Transition to the Porous Framework”. Ban V, Soloninin AV, Skripov AV, Hadermann J, Abakumov A, Filinchuk Y, The journal of physical chemistry: C : nanomaterials and interfaces 118, 23402 (2014). http://doi.org/10.1021/jp507286m
Abstract: Hydrogen-storage properties of complex hydrides depend of their form, such as a polymorphic form or an eutectic mixture. This Paper reports on an easy and reproducible way to synthesize a new stable form of magnesium borohydride by pressure-induced collapse of the porous gamma-Mg(BH4)(2). This amorphous complex hydride was investigated by temperature-programmed synchrotron X-ray diffraction (SXRD), transmission electron microscopy (TEM), thermogravimetric analysis, differential scanning calorimetry analysis, and Raman spectroscopy, and the dynamics of the BH4 reorientation was studied by spinlattice relaxation NMR spectroscopy. No long-range order is observed in the lattice region by Raman spectroscopy, while the internal vibration modes of the BH4 groups are the same as in the crystalline state. A hump at 4.9 angstrom in the SXRD pattern suggests the presence of nearly linear MgBH4 Mg fragments constituting all the known crystalline polymorphs of Mg(BH4)(2), which are essentially frameworks built of tetrahedral Mg nodes and linear BH4 linkers. TEM shows that the pressure-collapsed phase is amorphous down to the nanoscale, but surprisingly, SXRD reveals a transition at similar to 90 degrees C from the dense amorphous state (density of 0.98 g/cm(3)) back to the porous ? phase having only 0.55 g/cm(3) crystal density. The crystallization is slightly exothermic, with the enthalpy of -4.3 kJ/mol. The volumetric hydrogen density of the amorphous form is 145 g/L, one of the highest among hydrides. Remarkably, this form of Mg(BH4)2 has different reactivity compared to the crystalline forms. The parameters of the reorientational motion of BH4 groups in the amorphous Mg(BH4)(2) found from NMR measurements differ significantly from those in the known crystalline forms. The behavior of the nuclear spinlattice relaxation rates can be described in terms of a Gaussian distribution of the activation energies centered on 234 +/- 9 meV with the dispersion of 100 +/- 10 meV.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 23
DOI: 10.1021/jp507286m
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“Three-dimensional characterization of noble-metal nanoparticles and their assemblies by electron tomography”. Bals S, Goris B, Liz-Marzan LM, Van Tendeloo G, Angewandte Chemie: international edition in English 53, 10600 (2014). http://doi.org/10.1002/anie.201401059
Abstract: New developments in the field of nanomaterials drive the need for quantitative characterization techniques that yield information down to the atomic scale. In this Review, we focus on the three-dimensional investigations of metal nanoparticles and their assemblies by electron tomography. This technique has become a versatile tool to understand the connection between the properties and structure or composition of nanomaterials. The different steps of an electron tomography experiment are discussed and we show how quantitative three-dimensional information can be obtained even at the atomic scale.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 11.994
Times cited: 58
DOI: 10.1002/anie.201401059
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“Synthesis of IWW-type germanosilicate zeolite using 5-azonia-spiro[4, 4]nonane as structure directing agent”. Yuan R, Claes N, Verheyen E, Tuel A, Bals S, Breynaert E, Martens J, Kirschhock CEA, New journal of chemistry 40, 4319 (2016). http://doi.org/10.1039/C5NJ03094C
Abstract: IWW-type zeolite with Si/Ge of 4.9 is obtained using 5-azonia-spiro[4,4]nonane as template in fluoride-free medium under hydrothermal conditions at 175 °C. In an otherwise identical synthesis, using the related 5-azonia-spiro[4,5]decane as structure directing agent, a mixture of IWW and NON zeolite types was formed. In absence of GeO2 from the reactant mixture, pure NON formed. The IWW zeolite was characterized by XRD, SEM, and HRTEM. IWW zeolite displayed a unique morphology and could be calcined at 600 °C without loss of crystallinity. The Si/Ge ratio of the IWW zeolite was increased by postsynthesis modification. Part of the germanium could be eliminated from the as-synthesized IWW zeolite by acid leaching using 6 M HCl solution. Also the calcined material could be degermanated. Here the presence of a silicon source in the acidic leaching solution minimized structural damage. This way the Si/Ge ratio of the IWW zeolite was increased from 4.9 up to 10.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.269
Times cited: 8
DOI: 10.1039/C5NJ03094C
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“An analysis of the physiologic parameters of intraoral wear: a review”. Lawson NC, Janyavula S, Çakir D, Burgess JO, Journal Of Physics D-Applied Physics 46, Unsp 404007 (2013). http://doi.org/10.1088/0022-3727/46/40/404007
Abstract: This paper reviews the conditions of in vivo mastication and describes a novel method of measuring in vitro wear. Methods: parameters of intraoral wear are reviewed in this analysis, including chewing force, tooth sliding distance, food abrasivity, saliva lubrication, and antagonist properties. Results: clinical measurement of mastication forces indicates a range of normal forces between 20 and 140 N for a single molar. During the sliding phase of mastication, horizontal movement has been measured between 0.9 and 2.86 mm. In vivo wear occurs by three-body abrasion when food particles are interposed between teeth and by two-body abrasion after food clearance. Analysis of food particles used in wear testing reveals that food particles are softer than enamel and large enough to separate enamel and restoration surfaces and act as a solid lubricant. In two-body wear, saliva acts as a boundary lubricant with a viscosity of 3 cP. Enamel is the most relevant antagonist material for wear testing. The shape of a palatal cusp has been estimated as a 0.6 mm diameter ball and the hardest region of a tooth is its enamel surface. pH values and temperatures have been shown to range between 2-7 and 5-55 degrees C in intraoral fluids, respectively. These intraoral parameters have been used to modify the Alabama wear testing method.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.588
DOI: 10.1088/0022-3727/46/40/404007
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“A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc”. Momot A, Amini MN, Reekmans G, Lamoen D, Partoens B, Slocombe DR, Elen K, Adriaensens P, Hardy A, Van Bael MK, Physical chemistry, chemical physics 19, 27866 (2017). http://doi.org/10.1039/C7CP02936E
Abstract: A combined experimental and first-principles study is performed to study the origin of conductivity in
ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a
solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR)
and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial
positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide
evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight
shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been
discussed in the literature to date. However, our first-principles calculations show that such a complex is
indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also
address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly
also form Zn clusters, leading to the observed increased conductivity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 26
DOI: 10.1039/C7CP02936E
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“Optical readout of controlled monomer-dimer self-assembly”. Tarakanov PA, Tarakanova EN, Dorovatovskii PV, Zubavichus YV, Khrustalev VN, Trashin SA, De Wael K, Neganova ME, Mischenko DV, Sessler JL, Stuzhin PA, Pushkarev VE, Tomilova LG, Journal of the Chemical Society : Dalton transactions 47, 14169 (2018). http://doi.org/10.1039/C8DT00384J
Abstract: 5,7-Substituted 1,4-diazepinoporphyrazine magnesium(II) complexes were synthesized via Mg(II)-alkoxide templated macrocyclization. A single crystal growth synchrotron diffraction analysis permitted what is to our knowledge the first structural characterization of a 1,4-diazepinoporphyrazine. It exists as a dimer in the solid state. In silico calculations supported by solution phase spectral studies involving a series of representative derivatives, provided insights into the factors governing dimerization of 1,4-diazepinoporphyrazines. The present 1,4-diazepinoporphyrazines serve as useful probes for understanding the determinants that guide dimermonomer equilibria and the self-assembly of phthalocyanine derivatives.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Times cited: 4
DOI: 10.1039/C8DT00384J
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“Assessing the success of electricity demand response programs : a meta-analysis”. Srivastava A, Van Passel S, Laes E, Energy Research and Social Science 40, 110 (2018). http://doi.org/10.1016/J.ERSS.2017.12.005
Abstract: This paper conducts a meta-analysis of 32 electricity demand response programs in the residential sector to understand whether their success is dependent on specific characteristics. The paper analyses several regression models using various combinations of variables that capture the designs of the programs and the socio-economic conditions in which the programs are implemented. The analysis reveals that demand response programs are more likely to succeed in highly urbanized areas, in areas where economic growth rates are high, and in areas where the renewable energy policy is favorable. These findings provide useful guidance in determining where and how to implement future demand response programs.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Times cited: 18
DOI: 10.1016/J.ERSS.2017.12.005
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“Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells”. Nicolas-Boluda A, Yang Z, Dobryden I, Carn F, Winckelmans N, Pechoux C, Bonville P, Bals S, Claesson PM, Gazeau F, Pileni MP, Advanced Functional Materials 30, 2004274 (2020). http://doi.org/10.1002/ADFM.202004274
Abstract: Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 19
Times cited: 11
DOI: 10.1002/ADFM.202004274
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“Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling”. Trashin S, Morales-Yánez F, Thiruvottriyur Shanmugam S, Paredis L, Carrión EN, Sariego I, Muyldermans S, Polman K, Gorun SM, De Wael K, Analytical Chemistry 93, 13606 (2021). http://doi.org/10.1021/ACS.ANALCHEM.1C02876
Abstract: Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 6.32
DOI: 10.1021/ACS.ANALCHEM.1C02876
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“Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂”. Duran TA, Šabani D, Milošević, MV, Sahin H, Physical chemistry, chemical physics 25, 27141 (2023). http://doi.org/10.1039/D3CP02631K
Abstract: Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1039/D3CP02631K
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“GaN@ZIF-8 : selective formation of gallium nitride quantum dots inside a zinc methylimidazolate framework”. Esken D, Turner S, Wiktor C, Kalidindi SB, Van Tendeloo G, Fischer RA, Journal of the American Chemical Society 133, 16370 (2011). http://doi.org/10.1021/ja207077u
Abstract: The microporous zeolitic imidazolate framework [Zn(MeIM)2; ZIF-8; MeIM = imidazolate-2-methyl] was quantitatively loaded with trimethylamine gallane [(CH3)3NGaH3]. The obtained inclusion compound [(CH3)3NGaH3]@ZIF-8 reveals three precursor molecules per host cavity. Treatment with ammonia selectively yields the caged cyclotrigallazane intermediate (H2GaNH2)3@ZIF-8, and further annealing gives GaN@ZIF-8. This new composite material was characterized with FT-IR spectroscopy, solid-state NMR spectroscopy, powder X-ray diffraction, elemental analysis, (scanning) transmission electron microscopy combined with electron energy-loss spectroscopy, photoluminescence (PL) spectroscopy, and N2 sorption measurements. The data give evidence for the presence of GaN nanoparticles (13 nm) embedded in the cavities of ZIF-8, including a blue-shift of the PL emission band caused by the quantum size effect.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 13.858
Times cited: 82
DOI: 10.1021/ja207077u
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“Highly Efficient Hyperbranched CNT Surfactants: Influence of Molar Mass and Functionalization”. Bertels E, Bruyninckx K, Kurttepeli, Smet M, Bals S, Goderis B, Langmuir: the ACS journal of surfaces and colloids 30, 12200 (2014). http://doi.org/10.1021/la503032g
Abstract: End-group-functionalized hyperbranched polymers were synthesized to act as a carbon nanotube (CNT) surfactant in aqueous solutions. Variation of the percentage of triphenylmethyl (trityl) functionalization and of the molar mass of the hyperbranched polyglycerol (PG) core resulted in the highest measured surfactant efficiency for a 5000 g/mol PG with 5.6% of the available hydroxyl end-groups replaced by trityl functions, as shown by UV-vis measurements. Semiempirical model calculations suggest an even higher efficiency for PG5000 with 2.5% functionalization and maximal molecule specific efficiency in general at low degrees of functionalization. Addition of trityl groups increases the surfactant-nanotube interactions in comparison to unfunctionalized PG because of pi-pi stacking interactions. However, at higher functionalization degrees mutual interactions between trityl groups come into play, decreasing the surfactant efficiency, while lack of water solubility becomes an issue at very high functionalization degrees. Low molar mass surfactants are less efficient compared to higher molar mass species most likely because the higher bulkiness of the latter allows for a better CNT separation and stabilization. The most efficient surfactant studied allowed dispersing 2.85 mg of CNT in 20 mL with as little as 1 mg of surfactant. These dispersions, remaining stable for at least 2 months, were mainly composed of individual CNTs as revealed by electron microscopy.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.833
Times cited: 15
DOI: 10.1021/la503032g
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“Melting of a two-dimensional binary cluster of charged particles confined in a parabolic trap”. Ferreira WP, Munarin FF, Farias GA, Peeters FM;, Journal of physics : condensed matter 18, 9385 (2006). http://doi.org/10.1088/0953-8984/18/41/006
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 12
DOI: 10.1088/0953-8984/18/41/006
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“On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature”. Khalilov U, Pourtois G, van Duin ACT, Neyts EC, The journal of physical chemistry: C : nanomaterials and interfaces 116, 21856 (2012). http://doi.org/10.1021/jp306920p
Abstract: The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 27
DOI: 10.1021/jp306920p
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“Ordered and disordered packing of coronene molecules in carbon nanotubes”. Verberck B, Okazaki T, Tarakina NV, Physical chemistry, chemical physics 15, 18108 (2013). http://doi.org/10.1039/c3cp52797b
Abstract: Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 9
DOI: 10.1039/c3cp52797b
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“Perovskite transparent conducting oxides : an ab initio study”. Dabaghmanesh S, Saniz R, Amini MN, Lamoen D, Partoens B, Journal of physics : condensed matter 25, 415503 (2013). http://doi.org/10.1088/0953-8984/25/41/415503
Abstract: We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.649
Times cited: 17
DOI: 10.1088/0953-8984/25/41/415503
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