“Extra Dirac points in the energy spectrum for superlattices on single-layer graphene”. Barbier M, Vasilopoulos P, Peeters FM, Physical review : B : condensed matter and materials physics 81, 075438 (2010). http://doi.org/10.1103/PhysRevB.81.075438
Abstract: We investigate the emergence of extra Dirac points in the electronic structure of a periodically spaced barrier system, i.e., a superlattice, on single-layer graphene, using a Dirac-type Hamiltonian. Using square barriers allows us to find analytic expressions for the occurrence and location of these new Dirac points in k space and for the renormalization of the electron velocity near them in the low-energy range. In the general case of unequal barrier and well widths the new Dirac points move away from the Fermi level and for given heights of the potential barriers there is a minimum and maximum barrier width outside of which the new Dirac points disappear. The effect of these extra Dirac points on the density of states and on the conductivity is investigated.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 211
DOI: 10.1103/PhysRevB.81.075438
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“Calorimetric properties of mesoscopic superconducting disks, rings, and cylinders”. Xu B, Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 81, 064501 (2010). http://doi.org/10.1103/PhysRevB.81.064501
Abstract: The thermal signatures of superconductivity in mesoscopic disks, rings and cylinders are calculated within the Ginzburg-Landau theory. In an applied perpendicular magnetic field H the heat capacity of mesoscopic samples shows a strong dependence on the realized vortex state; discontinuities are found at the critical field for different vorticities, as well as at the superconducting-to-normal state transition. The same applies to the intermediate state of type-I superconductors. Even the subtle changes in the fluxoid distribution inside the sample leave clear signatures on heat capacity, which is particularly useful for fully three-dimensional samples whose interior is often inaccessible by magnetometry. The heat-capacity jump ΔC(H) at the critical temperature exhibits quasiperiodic modulations as a function of magnetic field. In mesoscopic superconducting rings, these oscillations provide calorimetric verification of the Little-Parks effect.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PhysRevB.81.064501
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“Catalytic characterization of pure SnO2 and GeO2 in methanol steam reforming”. Zhao Q, Lorenz H, Turner S, Lebedev OI, Van Tendeloo G, Rameshan C, Klötzer B, Konzett J, Penner S, Applied catalysis : A : general 375, 188 (2010). http://doi.org/10.1016/j.apcata.2009.12.027
Abstract: Structural changes of a variety of different SnO, SnO2 and GeO2 catalysts upon reduction in hydrogen were correlated with associated catalytic changes in methanol steam reforming. Studied systems include SnO, SnO2 and GeO2 thin film model catalysts prepared by vapour phase deposition and growth on polycrystalline NaCl surfaces and, for comparison, the corresponding pure oxide powder catalysts. Reduction of both the SnO2 thin film and powder at around 673 K in 1 bar hydrogen leads to a substantial reduction of the bulk structure and yields a mixture of SnO2 and metallic β-Sn. On the powder catalyst this transformation is fully reversible upon oxidation in 1 bar O2 at 673 K. Strongly reduced thin films, however, can only be re-transformed to SnO2 if the reduction temperature did not exceed 573 K. For GeO2, the situation is more complex due to its polymorphism. Whereas the tetragonal phase is structurally stable during reduction, oxidation or catalytic reaction, a small part of the hexagonal phase is always transformed into the tetragonal at 673 K independent of the gas phase used. SnO2 is highly active and CO2 selective in methanol steam reforming, but the initial high activity drops considerably upon reduction between 373 and 573 K and almost complete catalyst deactivation is observed after reduction at 673 K, which is associated with the parallel formation of β-Sn. In close correlation to the structural results, the catalytic activity and selectivity can be restored upon an oxidative catalyst regeneration at 673 K. Tetragonal GeO2 exhibits only a small activity and no pronounced selectivity to either CO or CO2, at least after reduction. In its fully oxidized state release of surface/lattice oxygen results in a non-catalytic formation of CO2 by oxidation of CO originating from catalytic dehydrogenation.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.339
Times cited: 20
DOI: 10.1016/j.apcata.2009.12.027
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“Preparation of sulfonated ordered mesoporous carbon and its use for the esterification of fatty acids”. Peng L, Philippaerts A, Ke X, van Noyen J, de Cleppel F, Van Tendeloo G, Jacobs PA, Sels BF, Catalysis today 150, 140 (2010). http://doi.org/10.1016/j.cattod.2009.07.066
Abstract: Mesoporous carbon, which can be replicated from mesoporous silica and whose surface is hydrophobic, can be an ideal catalyst for the esterification of fatty acids. Here we report an easy and low cost way to prepare sulfonic acid group-functionalized mesoporous carbon. A sample of calcined mesoporous silica SBA-15 was added to an aqueous sucrose solution followed by drying and calcination at different temperatures. In contrast to existing procedures, the obtained hybrid Si/C material was then first sulfonated in H2SO4, before the final removal of the silica template in order to stabilize the porous structure towards the liquid phase sulfonation treatment. Thus the silicacarbon composites, instead of the mesoporous carbon, were successfully sulfonated to introduce SO3H groups, while keeping the ordered mesoporous structure intact. The influence of carbonization temperature was investigated, suggesting an optimum temperature of 873 K. The SO3H group-functionalized mesoporous carbon, denoted as CMK-3-873-SO3H, was characterized by means of XRD, N2 physisorption, SEM, FT-IR, elemental analysis and TEM. It followed that a uniform mesoporous carbon was obtained with an average pore size of 3.89 nm, a specific surface of 807 m2/g and a SO3H group loading of 0.39 meq/g of dry material. Compared with other solid acid catalysts, the resulting material shows enhanced activity in the acid-catalyzed esterification of oleic acid with methanol, and can be used repeatedly. The increased catalytic performance is attributed to the hydrophobic surface and larger pore size of the new catalyst. It can effectively accommodate long chain fatty acids and reject formed water, making the active sites easily accessible.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.636
Times cited: 132
DOI: 10.1016/j.cattod.2009.07.066
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“Pulse shape influence on the atmospheric barrier discharge”. Martens T, Bogaerts A, van Dijk J, Applied physics letters 96, 131503 (2010). http://doi.org/10.1063/1.3315881
Abstract: In this letter we compare the effect of a radio-frequency sine, a low frequency sine, a rectangular and a pulsed dc voltage profile on the calculated electron production and power consumption in the dielectric barrier discharge. We also demonstrate using calculated potential distribution profiles of high time and space resolution how the pulsed dc discharge generates a secondary discharge pulse by deactivating the power supply.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 35
DOI: 10.1063/1.3315881
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“The quasiparticle band structure of zincblende and rocksalt ZnO”. Dixit H, Saniz R, Lamoen D, Partoens B, Journal of physics : condensed matter 22, 125505 (2010). http://doi.org/10.1088/0953-8984/22/12/125505
Abstract: We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 53
DOI: 10.1088/0953-8984/22/12/125505
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“Guided nucleation of superconductivity on a graded magnetic substrate”. Milošević, MV, Gillijns W, Silhanek AV, Libál A, Peeters FM, Moshchalkov VV, Applied physics letters 96, 032503 (2010). http://doi.org/10.1063/1.3293300
Abstract: We demonstrate the controlled spatial nucleation of superconductivity in a thin film deposited on periodic arrays of ferromagnetic dots with gradually increasing diameter. The perpendicular magnetization of the dots induces vortex-antivortex molecules in the sample, with the number of (anti)vortices increasing with magnet size. The resulting gradient of antivortex density between the dots predetermines local nucleation of superconductivity in the sample as a function of the applied external field and temperature. In addition, the compensation between the applied magnetic field and the antivortices results in an unprecedented enhancement of the critical temperature.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 15
DOI: 10.1063/1.3293300
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“Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation”. Wendelen W, Dzhurakhalov AA, Peeters FM, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 114, 5652 (2010). http://doi.org/10.1021/jp907385n
Abstract: The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions.
Keywords: A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 2
DOI: 10.1021/jp907385n
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“Model-based determination of dielectric function by STEM low-loss EELS”. Zhang L, Turner S, Brosens F, Verbeeck J, Physical review : B : condensed matter and materials physics 81, 035102 (2010). http://doi.org/10.1103/PhysRevB.81.035102
Abstract: Dielectric properties of materials are crucial in describing the electromagnetic response of materials. As devices are becoming considerably smaller than the optical wavelength, the conventional measuring methods based on optical response are limited by their spatial resolution. Electron energy loss spectroscopy performed in a scanning transmission electron microscope is a good alternative to obtain the dielectric properties with excellent spatial resolution. Due to the overlap of diffraction discs in scanning transmission electron microscopy, it is difficult to apply conventional experimental settings to suppress retardation losses. In this contribution, a relativistic dielectric model for the loss function is presented which is used in a model based optimization scheme to estimate the complex dielectric function of a material. The method is applied to experiments on bulk diamond and SrTiO3 and shows a good agreement with optical reference data when retardation effects are included. Application of this technique to nanoparticles is possible but several theoretical assumptions made in the model of the loss function are violated and interpretation becomes problematic.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems
Impact Factor: 3.836
Times cited: 9
DOI: 10.1103/PhysRevB.81.035102
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“Kink-antikink vortex transfer in periodic-plus-random pinning potential : theoretical analysis and numerical experiments”. Pogosov WV, Zhao HJ, Misko VR, Peeters FM, Physical review : B : condensed matter and materials physics 81 (2010). http://doi.org/10.1103/PhysRevB.81.024513
Abstract: The influence of random pinning on the vortex dynamics in a periodic square potential under an external drive is investigated. Using numerical experiments and theoretical approach, we found several dynamical regimes of vortex motion that are different from the ones for a regular pinning potential. Vortex transfer is controlled by kinks and antikinks, which either pre-exist in the system or appear spontaneously in pairs and then propagate. When kinks and antikinks collide, they annihilate. We provide clear physical interpretations of the observed features.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 10
DOI: 10.1103/PhysRevB.81.024513
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“Continuous structural transitions in quasi-one-dimensional classical Wigner crystals”. Piacente G, Hai GQ, Peeters FM, Physical review : B : condensed matter and materials physics 81 (2010). http://doi.org/10.1103/PhysRevB.81.024108
Abstract: We study the structural phase transitions in confined systems of strongly interacting particles. We consider infinite quasi-one-dimensional systems with different pairwise repulsive interactions in the presence of an external confinement following a power law. Within the framework of Landaus theory, we find the necessary conditions to observe continuous transitions and demonstrate that the only allowed continuous transition is between the single- and the double-chain configurations and that it only takes place when the confinement is parabolic. We determine analytically the behavior of the system at the transition point and calculate the critical exponents. Furthermore, we perform Monte Carlo simulations and find a perfect agreement between theory and numerics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 37
DOI: 10.1103/PhysRevB.81.024108
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“Formation of stripelike flux patterns obtained by freezing kinematic vortices in a superconducting Pb film”. Silhanek AV, Milošević, MV, Kramer RBG, Berdiyorov GR, Vondel van de J, Luccas RF, Puig T, Peeters FM, Moshchalkov VV, Physical review letters 104 (2010). http://doi.org/10.1103/PhysRevLett.104.017001
Abstract: We demonstrate experimentally and theoretically that the dissipative state of superconducting samples with a periodic array of holes at high current densities consists of flux rivers resulting from a short-range attractive interaction between vortices. This dynamically induced vortex-vortex attraction results from the migration of quasiparticles out of the vortex core (kinematic vortices). We have directly visualized the formation of vortex chains by scanning Hall probe microscopy after freezing the dynamic state by a field cooling procedure at a constant bias current. Similar experiments carried out in a sample without holes show no hint of flux river formation. We shed light on this nonequilibrium phenomena modeled by time-dependent Ginzburg-Landau simulations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.462
Times cited: 60
DOI: 10.1103/PhysRevLett.104.017001
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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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“Space charge limited electron emission from a Cu surface under ultrashort pulsed laser irradiation”. Wendelen W, Autrique D, Bogaerts A, Applied physics letters 96, 1 (2010). http://doi.org/10.1063/1.3292581
Abstract: In this theoretical study, the electron emission from a copper surface under ultrashort pulsed laser irradiation is investigated using a one-dimensional particle in cell model. Thermionic emission as well as multiphoton photoelectron emission were taken into account. The emitted electrons create a negative space charge above the target; consequently the generated electric field reduces the electron emission by several orders of magnitude. The simulations indicate that the space charge effect should be considered when investigating electron emission related phenomena in materials under ultrashort pulsed laser irradiation of metals.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 22
DOI: 10.1063/1.3292581
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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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“Modeling PECVD growth of nanostructured carbon materials”. Neyts E, Bogaerts A, van de Sanden MCM, High temperature material processes 13, 399 (2009). http://doi.org/10.1615/HighTempMatProc.v13.i3-4.120
Abstract: We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1615/HighTempMatProc.v13.i3-4.120
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“Ordering of Pd2+ and Pd4+ in the mixed-valent palladate KPd2O3”. Panin RV, Khasanova NR, Bougerol C, Schnelle W, Van Tendeloo G, Antipov EV, Inorganic chemistry 49, 1295 (2010). http://doi.org/10.1021/ic902187a
Abstract: A new potassium palladate KPd2O3 was synthesized by the reaction of KO2 and PdO at elevated oxygen pressure. Its crystal structure was solved from powder X-ray diffraction data in the space group Rm (a = 6.0730(1) Å, c = 18.7770(7) Å, and Z = 6). KPd2O3 represents a new structure type, consisting of an alternating sequence of K+ and Pd2O3− layers with ordered Pd2+ and Pd4+ ions. The presence of palladium ions in di- and tetravalent low-spin states was confirmed by magnetic susceptibility measurements.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.857
Times cited: 9
DOI: 10.1021/ic902187a
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“Klein tunneling in single and multiple barriers in graphene”. Pereira JM, Peeters FM, Chaves A, Farias GA, Semiconductor science and technology 25, 033002 (2010). http://doi.org/10.1088/0268-1242/25/3/033002
Abstract: We review the transmission properties of carriers interacting with potential barriers in graphene. The tunneling of electrons and holes in quantum structures in graphene is found to display features that are in marked contrast with those of other systems. In particular, the interaction between the carriers with electrostatic potential barriers can be related to the propagation of electromagnetic waves in media with negative refraction indices, also known as metamaterials. This behavior becomes evident as one calculates the time evolution of wavepackets propagating across the barrier interface. In addition, we discuss the effect of trigonal warping on the tunneling through potential barriers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.305
Times cited: 83
DOI: 10.1088/0268-1242/25/3/033002
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“The influence of impurities on the performance of the dielectric barrier discharge”. Martens T, Bogaerts A, Brok WJM, van Dijk J, Applied physics letters 96, 091501 (2010). http://doi.org/10.1063/1.3327800
Abstract: In this letter, we investigate the effect of various levels of nitrogen impurity on the electrical performance of an atmospheric pressure dielectric barrier discharge in helium. We illustrate the different current profiles that are obtained, which exhibit one or more discharge pulses per half cycle and evaluate their performance in ionizing the discharge and dissipating the power. It is shown that flat and broad current profiles perform the best in ionizing the discharge and use the least amount of power per generated charged particle.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 28
DOI: 10.1063/1.3327800
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“Cavity nucleation and growth in Cu-Zn-Al irradiated with Cu+ ions at different temperatures”. Zelaya E, Schryvers D, Tolley A, Fitchner PFP, Intermetallics 18, 493 (2010). http://doi.org/10.1016/j.intermet.2009.09.010
Abstract: The effects of high dose ion irradiation in β CuZnAl were investigated between room temperature and 150 °C. Single crystal samples with surface normal close to [001]β were irradiated with 300 keV Cu+ ions. Microstructural changes were characterized using transmission electron microscopy. Irradiation induced cavities located on the surface exposed to the irradiation were observed. The morphology, size and density distribution of these cavities were analyzed as a function of different irradiation conditions. The shape and location of the cavities with respect to the irradiation surface were not affected by irradiation temperature or irradiation dose. Instead, the cavity size distribution showed a bi-modal shape for a dose of 15 dpa, regardless of irradiation temperature. For a dose of 30 dpa the bi-modal distribution was only observed after room temperature irradiation. The diffusion effects of vacancies produced by irradiation are analyzed in shape memory CuZnAl alloys, which main characteristic is the diffusionless martensitic transformation. Particularly, the cavity size distributions were analyzed in terms of nucleation, growth and coalescence.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.14
Times cited: 1
DOI: 10.1016/j.intermet.2009.09.010
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“Numerical simulation analysis of flow patterns and particle transport in the HEAD laser ablation cell with respect to inductively coupled plasma spectrometry”. Lindner H, Autrique D, Pisonero J, Günther D, Bogaerts A, Journal of analytical atomic spectrometry 25, 295 (2010). http://doi.org/10.1039/b920905k
Abstract: The present study analyses a specific laser ablation cell, the High Efficiency Aerosol Dispersion (HEAD) cell (see J. Pisonero et al., J. Anal. At. Spectrom., 2006, 21, 922931), by means of computational fluid dynamics (CFD) simulations. However, this cell consists of different modular parts, therefore, the results are probably of interest for the further development of other ablation cells. In the HEAD cell, the ablation spot is positioned below an orifice in the ceiling of the sample chamber. The particle transport through this orifice has been analysed for a ceiling height of 0.8 mm. The critical velocity for the onset of particle losses was found to be independent on the ejection angle at the crater spot. The deceleration of the particles can be described as the stopping in an effectively steady gas. Particle losses were negligible in this modular part of the cell at the evaluated laser ablation conditions. The transport efficiency through the Venturi chamber was investigated for different sample gas flow rates. In this case, it was found that small particles were predominantly lost at low flow rates, the large particles at higher flow rates. Making use of the simulation results, it was possible to design a modification of the HEAD cell that results in extremely short calculated washout times. The simulations yielded a signal of less than 10 ms, which was produced by more than 99% of the introduced mass.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 16
DOI: 10.1039/b920905k
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“Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride”. Michel KH, Verberck B, Physica status solidi: B: basic research 246, 2802 (2009). http://doi.org/10.1002/pssb.200982307
Abstract: Starting from an empirical force constant model of valence interactions and calculating by Ewald's method the electrostatic force constants, we derive the dynamical matrix for a monolayer and for multilayer systems of hexagonal boron nitride (h-BN). Solution of the secular problem leads to the corresponding phonon dispersion relations. The interplay between valence forces and Coulomb forces is discussed. A comparison with previous results on graphene and graphene multilayers is made. Our spectra on the h-BN monolayer are rather similar to previous ab initio theory results. Comparison is also made with Raman and infrared experimental results.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 10
DOI: 10.1002/pssb.200982307
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“Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge”. Matthai CC, March NH, Lamoen D, Physics and chemistry of liquids 47, 607 (2009). http://doi.org/10.1080/00319100903148553
Abstract: Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.145
Times cited: 1
DOI: 10.1080/00319100903148553
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“Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles”. Leenaerts O, Partoens B, Peeters FM, Physical review : B : solid state 80, 245422 (2009). http://doi.org/10.1103/PhysRevB.80.245422
Abstract: We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 113
DOI: 10.1103/PhysRevB.80.245422
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“Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride”. Michel KH, Verberck B, Physical review : B : solid state 80, 224301 (2009). http://doi.org/10.1103/PhysRevB.80.224301
Abstract: Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 96
DOI: 10.1103/PhysRevB.80.224301
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“Tunable kinematics of phase-slip lines in a superconducting stripe with magnetic dots”. Berdiyorov GR, Milošević, MV, Peeters FM, Physical review : B : solid state 80, 214509 (2009). http://doi.org/10.1103/PhysRevB.80.214509
Abstract: Using numerical simulations, we study the dynamic properties of a superconducting stripe with a perpendicular magnetized ferromagnet on top in the presence of an applied dc current. In the resistive state conventional phase-slip lines are transformed into kinematic vortex-antivortex pairs with special dynamic behavior. In addition, the location of phase slippage in the sample is predetermined by the position of the magnetic dot. Both these effects directly influence the dynamics of the superconducting condensate and lead to periodic oscillations of the voltage across the sample with a frequency tunable both by the applied current and by the magnetization of the magnet. We found that the frequency of the voltage oscillations increases with increasing number of magnetic dots.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 33
DOI: 10.1103/PhysRevB.80.214509
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“Confinement effects on intermediate-state flux patterns in mesoscopic type-I superconductors”. Berdiyorov GR, Hernandez AD, Peeters FM, Physical review letters 103, 267002 (2009). http://doi.org/10.1103/PhysRevLett.103.267002
Abstract: Intermediate-state flux structures in mesoscopic type-I superconductors are studied within the Ginzburg-Landau theory. In addition to well-established tubular and laminar structures, the strong confinement leads to the formation of (i) a phase of singly quantized vortices, which is typical for type-II superconductors and (ii) a ring of a normal domain at equilibrium. The stability region and the formation process of these intermediate-state structures are strongly influenced by the geometry of the sample.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.462
Times cited: 28
DOI: 10.1103/PhysRevLett.103.267002
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“Rational design of Ag/TiO2 nanosystems by a combined RF-sputtering/sol-gel approach”. Armelao L, Barreca D, Bottaro G, Gasparotto A, Maccato C, Tondello E, Lebedev OI, Turner S, Van Tendeloo G, Štangar UL, ChemPhysChem : a European journal of chemical physics and physical chemistry 10, 3249 (2009). http://doi.org/10.1002/cphc.200900571
Abstract: The present work is devoted to the preparation of Ag/TiO2 nanosystems by an original synthetic strategy, based on the radio-frequency (RF) sputtering of silver particles on titania-based xerogels prepared by the sol-gel (SG) route. This approach takes advantage of the synergy between the microporous xerogel structure and the infiltration power characterizing RF-sputtering, whose combination enables the obtainment of a tailored dispersion of Ag-containing particles into the titania matrix. In addition, the systems chemico-physical features can be tuned further through proper ex situ thermal treatments in air at 400 and 600 °C. The synthesized composites are extensively characterized by the joint use of complementary techniques, that is, X-ray photoelectron and X-ray excited Auger electron spectroscopies (XPS, XE-AES), secondary ion mass spectrometry (SIMS), glancing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), electron diffraction (ED), high-angle annular dark field scanning TEM (HAADF-STEM), energy-filtered TEM (EF-TEM) and optical absorption spectroscopy. Finally, the photocatalytic performances of selected samples in the decomposition of the azo-dye Plasmocorinth B are preliminarily investigated. The obtained results highlight the possibility of tailoring the system characteristics over a broad range, directly influencing their eventual functional properties.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.075
Times cited: 56
DOI: 10.1002/cphc.200900571
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“Structure and defect characterization of multiferroic <tex>ReMnO$3 films and multilayers by TEM”. Jehanathan N, Lebedev O, Gélard I, Dubourdieu C, Van Tendeloo G, Nanotechnology 21, 075705 (2010). http://doi.org/10.1088/0957-4484/21/7/075705
Abstract: Epitaxial rare earth manganite thin films (ReMnO3; Re = Tb, Ho, Er, and Y) and multilayers were grown by liquid injection metal organic chemical vapor deposition (MOCVD) on YSZ(111) and the same systems were grown c-oriented on Pt(111) buffered Si substrates. They have been structurally investigated by electron diffraction (ED) and high resolution transmission electron microscopy (HRTEM). Nanodomains of secondary orientation are observed in the hexagonal YMnO3 films. They are related to a YSZ(111) and Pt(111) misorientation. The epitaxial film thickness has an influence on the defect formation. TbO2 and Er2O3 inclusions are observed in the TbMnO3 and ErMnO3 films respectively. The structure and orientation of these inclusions are correlated to the resembling symmetry and structure of film and substrate. The type of defect formed in the YMnO3/HoMnO3 and YMnO3/ErMnO3 multilayers is also influenced by the type of substrate they are grown on. In our work, atomic growth models for the interface between the film/substrate are proposed and verified by comparison with observed and computer simulated images.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.44
Times cited: 15
DOI: 10.1088/0957-4484/21/7/075705
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“Compositional effects on the growth of Mg(M)O films”. Saraiva M, Georgieva V, Mahieu S, van Aeken K, Bogaerts A, Depla D, Journal of applied physics 107, 034902 (2010). http://doi.org/10.1063/1.3284949
Abstract: The influence of the composition on the crystallographic properties of deposited Mg(M)O (with M=Al, Cr, Ti, Y, and Zr) films is studied. For a flexible control of the composition, dual reactive magnetron sputtering was used as deposition technique. Two different approaches to predict the composition are discussed. The first is an experimental way based on the simple relationship between the deposition rate and the target-substrate distance. The second is a route using a Monte Carlo based particle trajectory code. Both methods require a minimal experimental input and enable the user to quickly predict the composition of complex thin films. Good control and flexibility allow us to study the compositional effects on the growth of Mg(M)O films. Pure MgO thin films were grown with a (111) preferential out-of-plane orientation. When adding M to MgO, two trends were noticed. The first trend is a change in the MgO lattice parameters compared to pure MgO. The second tendency is a decrease in the crystallinity of the MgO phase. The experimentally determined crystallographic properties are shown to be in correspondence with the predicted properties from molecular dynamics simulations.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
DOI: 10.1063/1.3284949
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